5-(chloromethyl)-1-methylcyclohexene

C8H13Cl — CID 152729748

IUPAC5-(chloromethyl)-1-methylcyclohexene
SMILESCC1=CCCC(CCl)C1
InChIInChI=1S/C8H13Cl/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-6H2,1H3
InChIKeyZXJAVFNOYONXGS-UHFFFAOYSA-N
MW144.65 g/mol
LogP2.97
Rot. Bonds1

About 5-(chloromethyl)-1-methylcyclohexene

5-(chloromethyl)-1-methylcyclohexene (PubChem CID 152729748) has the molecular formula C8H13Cl and a molecular weight of 144.65 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methylcyclohexene.

Molecular Properties

Compound Name5-(chloromethyl)-1-methylcyclohexene
PubChem CID152729748
Molecular FormulaC8H13Cl
Molecular Weight144.65 g/mol
Exact Mass144.07
IUPAC Name5-(chloromethyl)-1-methylcyclohexene
SMILESCC1=CCCC(CCl)C1
InChIInChI=1S/C8H13Cl/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-6H2,1H3
InChIKeyZXJAVFNOYONXGS-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.65
LogP ≤ 52.97
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 5-(chloromethyl)-1-methylcyclohexene?
The IUPAC name of 5-(chloromethyl)-1-methylcyclohexene (CID 152729748) is 5-(chloromethyl)-1-methylcyclohexene.
What is the SMILES notation for 5-(chloromethyl)-1-methylcyclohexene?
The canonical SMILES for 5-(chloromethyl)-1-methylcyclohexene is CC1=CCCC(CCl)C1.
What is the InChIKey of 5-(chloromethyl)-1-methylcyclohexene?
The InChIKey is ZXJAVFNOYONXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-6H2,1H3.
What are the key properties of 5-(chloromethyl)-1-methylcyclohexene?
5-(chloromethyl)-1-methylcyclohexene has a molecular weight of 144.65 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methylcyclohexene is sourced from PubChem (CID 152729748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).