3-butyl-1-methylcyclohexene

C11H20 — CID 13253352

IUPAC3-butyl-1-methylcyclohexene
SMILESCCCCC1C=C(C)CCC1
InChIInChI=1S/C11H20/c1-3-4-7-11-8-5-6-10(2)9-11/h9,11H,3-8H2,1-2H3
InChIKeyGUVMKNPKKWIVCU-UHFFFAOYSA-N
MW152.28 g/mol
LogP3.92
Rot. Bonds3

About 3-butyl-1-methylcyclohexene

3-butyl-1-methylcyclohexene (PubChem CID 13253352) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is 3-butyl-1-methylcyclohexene.

Molecular Properties

Compound Name3-butyl-1-methylcyclohexene
PubChem CID13253352
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name3-butyl-1-methylcyclohexene
SMILESCCCCC1C=C(C)CCC1
InChIInChI=1S/C11H20/c1-3-4-7-11-8-5-6-10(2)9-11/h9,11H,3-8H2,1-2H3
InChIKeyGUVMKNPKKWIVCU-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methylcyclohexene?
The IUPAC name of 3-butyl-1-methylcyclohexene (CID 13253352) is 3-butyl-1-methylcyclohexene.
What is the SMILES notation for 3-butyl-1-methylcyclohexene?
The canonical SMILES for 3-butyl-1-methylcyclohexene is CCCCC1C=C(C)CCC1.
What is the InChIKey of 3-butyl-1-methylcyclohexene?
The InChIKey is GUVMKNPKKWIVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-3-4-7-11-8-5-6-10(2)9-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-butyl-1-methylcyclohexene?
3-butyl-1-methylcyclohexene has a molecular weight of 152.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methylcyclohexene is sourced from PubChem (CID 13253352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).