1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene

C21H30 — CID 20580010

IUPAC1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene
SMILESC=CC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3
InChIKeyBCUMFFLWJNKNOU-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.26
Rot. Bonds3

About 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene

1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene (PubChem CID 20580010) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene
PubChem CID20580010
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene
SMILESC=CC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3
InChIKeyBCUMFFLWJNKNOU-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.26
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 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene?
The IUPAC name of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene (CID 20580010) is 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene.
What is the SMILES notation for 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene?
The canonical SMILES for 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene is C=CC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene?
The InChIKey is BCUMFFLWJNKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3.
What are the key properties of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene?
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene has a molecular weight of 282.47 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene is sourced from PubChem (CID 20580010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).