1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane

C16H27Br — CID 115825412

IUPAC1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane
SMILESCC1CCC(C=C(CBr)C2CCCCC2)CC1
InChIInChI=1S/C16H27Br/c1-13-7-9-14(10-8-13)11-16(12-17)15-5-3-2-4-6-15/h11,13-15H,2-10,12H2,1H3
InChIKeyYBDVXABICGFXCG-UHFFFAOYSA-N
MW299.30 g/mol
LogP5.71
Rot. Bonds3

About 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane

1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane (PubChem CID 115825412) has the molecular formula C16H27Br and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane
PubChem CID115825412
Molecular FormulaC16H27Br
Molecular Weight299.30 g/mol
Exact Mass298.13
IUPAC Name1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane
SMILESCC1CCC(C=C(CBr)C2CCCCC2)CC1
InChIInChI=1S/C16H27Br/c1-13-7-9-14(10-8-13)11-16(12-17)15-5-3-2-4-6-15/h11,13-15H,2-10,12H2,1H3
InChIKeyYBDVXABICGFXCG-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.30
LogP ≤ 55.71
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-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane?
The IUPAC name of 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane (CID 115825412) is 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane.
What is the SMILES notation for 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane?
The canonical SMILES for 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane is CC1CCC(C=C(CBr)C2CCCCC2)CC1.
What is the InChIKey of 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane?
The InChIKey is YBDVXABICGFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Br/c1-13-7-9-14(10-8-13)11-16(12-17)15-5-3-2-4-6-15/h11,13-15H,2-10,12H2,1H3.
What are the key properties of 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane?
1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane has a molecular weight of 299.30 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane is sourced from PubChem (CID 115825412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).