3-chloro-2-ethyl-1-methylcyclohexene

C9H15Cl — CID 146174789

IUPAC3-chloro-2-ethyl-1-methylcyclohexene
SMILESCCC1=C(C)CCCC1Cl
InChIInChI=1S/C9H15Cl/c1-3-8-7(2)5-4-6-9(8)10/h9H,3-6H2,1-2H3
InChIKeyAPEJVHYQQGWEHT-UHFFFAOYSA-N
MW158.67 g/mol
LogP3.50
Rot. Bonds1

About 3-chloro-2-ethyl-1-methylcyclohexene

3-chloro-2-ethyl-1-methylcyclohexene (PubChem CID 146174789) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is 3-chloro-2-ethyl-1-methylcyclohexene.

Molecular Properties

Compound Name3-chloro-2-ethyl-1-methylcyclohexene
PubChem CID146174789
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name3-chloro-2-ethyl-1-methylcyclohexene
SMILESCCC1=C(C)CCCC1Cl
InChIInChI=1S/C9H15Cl/c1-3-8-7(2)5-4-6-9(8)10/h9H,3-6H2,1-2H3
InChIKeyAPEJVHYQQGWEHT-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethyl-1-methylcyclohexene?
The IUPAC name of 3-chloro-2-ethyl-1-methylcyclohexene (CID 146174789) is 3-chloro-2-ethyl-1-methylcyclohexene.
What is the SMILES notation for 3-chloro-2-ethyl-1-methylcyclohexene?
The canonical SMILES for 3-chloro-2-ethyl-1-methylcyclohexene is CCC1=C(C)CCCC1Cl.
What is the InChIKey of 3-chloro-2-ethyl-1-methylcyclohexene?
The InChIKey is APEJVHYQQGWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl/c1-3-8-7(2)5-4-6-9(8)10/h9H,3-6H2,1-2H3.
What are the key properties of 3-chloro-2-ethyl-1-methylcyclohexene?
3-chloro-2-ethyl-1-methylcyclohexene has a molecular weight of 158.67 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethyl-1-methylcyclohexene is sourced from PubChem (CID 146174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).