Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44939
Common Name:	Methylcyclopentane
Systematic Name:	methylcyclopentane
Synonyms:	[PubChem Synonyms]
Exact Mass:	84.0939 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H12
InChIKey:	GDOPTJXRTPNYNR-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons
ClassyFire class:	Saturated hydrocarbons
ClassyFire subclass:	Cycloalkanes
ClassyFire direct parent:	Cycloalkanes
Massbank MS spectra:	View MS spectra
SMILES:	CC1CCCC1
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7296
HMDB ID:	HMDB0031542
Chemspider ID:	7024
EPA CompTox DB:	DTXCID205590
Plant Metabolite Hub(Pmhub):	MS000040990

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	100.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	2.20
Molar Refractivity:	27.63
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.