1-methylcyclohexene

C7H12 — CID 11574

IUPAC1-methylcyclohexene
SMILESCC1=CCCCC1
InChIInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyCTMHWPIWNRWQEG-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.51
Rot. Bonds

About 1-methylcyclohexene

1-methylcyclohexene (PubChem CID 11574) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 1-methylcyclohexene.

Molecular Properties

Compound Name1-methylcyclohexene
PubChem CID11574
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name1-methylcyclohexene
SMILESCC1=CCCCC1
InChIInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyCTMHWPIWNRWQEG-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Terpinolene
CID 11463
Germacrene B
CID 5281519
gamma-Bisabolene
CID 62346
gamma-BISABOLENE, (E)-
CID 5352437
1-Ethylcyclohexene
CID 73937
4-Propyl-3-heptene
CID 138270
gamma-Bisabolene, (Z)-
CID 3033866
1-Methylcyclopentene
CID 12746
(1Z,4Z)-germacrene B
CID 6370843
p-Mentha-1,3,8-triene
CID 176983
Ethylidenecyclohexane
CID 13856
Sylveterpinolene
CID 524200

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexene?
The IUPAC name of 1-methylcyclohexene (CID 11574) is 1-methylcyclohexene.
What is the SMILES notation for 1-methylcyclohexene?
The canonical SMILES for 1-methylcyclohexene is CC1=CCCCC1.
What is the InChIKey of 1-methylcyclohexene?
The InChIKey is CTMHWPIWNRWQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of 1-methylcyclohexene?
1-methylcyclohexene has a molecular weight of 96.17 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexene is sourced from PubChem (CID 11574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).