1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene

C31H42 — CID 59498814

IUPAC1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene
SMILESC=CC1CCC(Cc2ccc(Cc3ccc(CC4CCC(CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H42/c1-3-24-5-9-26(10-6-24)21-28-13-17-30(18-14-28)23-31-19-15-29(16-20-31)22-27-11-7-25(4-2)8-12-27/h3,13-20,24-27H,1,4-12,21-23H2,2H3
InChIKeyDQIKQNIIRJSKAH-UHFFFAOYSA-N
MW414.68 g/mol
LogP8.57
Rot. Bonds8

About 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene

1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene (PubChem CID 59498814) has the molecular formula C31H42 and a molecular weight of 414.68 g/mol. Its IUPAC name is 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene.

Molecular Properties

Compound Name1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene
PubChem CID59498814
Molecular FormulaC31H42
Molecular Weight414.68 g/mol
Exact Mass414.33
IUPAC Name1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene
SMILESC=CC1CCC(Cc2ccc(Cc3ccc(CC4CCC(CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H42/c1-3-24-5-9-26(10-6-24)21-28-13-17-30(18-14-28)23-31-19-15-29(16-20-31)22-27-11-7-25(4-2)8-12-27/h3,13-20,24-27H,1,4-12,21-23H2,2H3
InChIKeyDQIKQNIIRJSKAH-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 58.57
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-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene?
The IUPAC name of 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene (CID 59498814) is 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene.
What is the SMILES notation for 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene?
The canonical SMILES for 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene is C=CC1CCC(Cc2ccc(Cc3ccc(CC4CCC(CC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene?
The InChIKey is DQIKQNIIRJSKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42/c1-3-24-5-9-26(10-6-24)21-28-13-17-30(18-14-28)23-31-19-15-29(16-20-31)22-27-11-7-25(4-2)8-12-27/h3,13-20,24-27H,1,4-12,21-23H2,2H3.
What are the key properties of 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene?
1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene has a molecular weight of 414.68 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene is sourced from PubChem (CID 59498814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).