Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28028
Common Name:	2-Methyl-5-isopropylhexa-2Z,5-dienal
Systematic Name:	2-Methyl-5-isopropylhexa-2Z,5-dienal
RefMet Name:	2-Methyl-5-isopropylhexa-2Z,5-dienal
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.1201 (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:	C10H16O
InChIKey:	KDMDLRXLBMMBSU-UITAMQMPSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Irregular acyclic monoterpenoids [LMPR010202]
SMILES:	CC(C)C(=C)C/C=C(/C)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280680
LIPID MAPS ID:	LMPR0102020001
CHEBI ID:	17546
KEGG ID:	C04435
MetaCyc ID:	Z-2-METHYL-5-ISOPROPYLHEXA-25-DIENAL
Plant Metabolite Hub(Pmhub):	MS000018344

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	182.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	2.73
Molar Refractivity:	48.42
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

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