1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane

C16H27Cl — CID 115825407

IUPAC1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane
SMILESCC1CCCC(C=C(CCl)C2CCCCC2)C1
InChIInChI=1S/C16H27Cl/c1-13-6-5-7-14(10-13)11-16(12-17)15-8-3-2-4-9-15/h11,13-15H,2-10,12H2,1H3
InChIKeyFQKHVIQOJIHCKK-UHFFFAOYSA-N
MW254.84 g/mol
LogP5.56
Rot. Bonds3

About 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane

1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane (PubChem CID 115825407) has the molecular formula C16H27Cl and a molecular weight of 254.84 g/mol. Its IUPAC name is 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane.

Molecular Properties

Compound Name1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane
PubChem CID115825407
Molecular FormulaC16H27Cl
Molecular Weight254.84 g/mol
Exact Mass254.18
IUPAC Name1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane
SMILESCC1CCCC(C=C(CCl)C2CCCCC2)C1
InChIInChI=1S/C16H27Cl/c1-13-6-5-7-14(10-13)11-16(12-17)15-8-3-2-4-9-15/h11,13-15H,2-10,12H2,1H3
InChIKeyFQKHVIQOJIHCKK-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.84
LogP ≤ 55.56
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 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane?
The IUPAC name of 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane (CID 115825407) is 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane.
What is the SMILES notation for 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane?
The canonical SMILES for 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane is CC1CCCC(C=C(CCl)C2CCCCC2)C1.
What is the InChIKey of 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane?
The InChIKey is FQKHVIQOJIHCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl/c1-13-6-5-7-14(10-13)11-16(12-17)15-8-3-2-4-9-15/h11,13-15H,2-10,12H2,1H3.
What are the key properties of 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane?
1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane has a molecular weight of 254.84 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-cyclohexylprop-1-enyl)-3-methylcyclohexane is sourced from PubChem (CID 115825407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).