1-methyl-2-pentylcyclohexene

C12H22 — CID 13352508

IUPAC1-methyl-2-pentylcyclohexene
SMILESCCCCCC1=C(C)CCCC1
InChIInChI=1S/C12H22/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-10H2,1-2H3
InChIKeyFLJTYZNRIJWRKK-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.46
Rot. Bonds4

About 1-methyl-2-pentylcyclohexene

1-methyl-2-pentylcyclohexene (PubChem CID 13352508) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-methyl-2-pentylcyclohexene.

Molecular Properties

Compound Name1-methyl-2-pentylcyclohexene
PubChem CID13352508
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-methyl-2-pentylcyclohexene
SMILESCCCCCC1=C(C)CCCC1
InChIInChI=1S/C12H22/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-10H2,1-2H3
InChIKeyFLJTYZNRIJWRKK-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentylcyclohexene?
The IUPAC name of 1-methyl-2-pentylcyclohexene (CID 13352508) is 1-methyl-2-pentylcyclohexene.
What is the SMILES notation for 1-methyl-2-pentylcyclohexene?
The canonical SMILES for 1-methyl-2-pentylcyclohexene is CCCCCC1=C(C)CCCC1.
What is the InChIKey of 1-methyl-2-pentylcyclohexene?
The InChIKey is FLJTYZNRIJWRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-10H2,1-2H3.
What are the key properties of 1-methyl-2-pentylcyclohexene?
1-methyl-2-pentylcyclohexene has a molecular weight of 166.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentylcyclohexene is sourced from PubChem (CID 13352508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).