1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene

C31H40 — CID 139787879

IUPAC1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene
SMILESCCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C31H40/c1-3-4-5-6-7-8-9-27-14-16-29(17-15-27)20-21-31-24-22-30(23-25-31)19-18-28-12-10-26(2)11-13-28/h6-7,14-17,22-26,28H,3-5,8-13,18-19H2,1-2H3/b7-6+
InChIKeyZHNMIJQUWGQAHW-VOTSOKGWSA-N
MW412.66 g/mol
LogP8.52
Rot. Bonds9

About 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene

1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene (PubChem CID 139787879) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene
PubChem CID139787879
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene
SMILESCCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C31H40/c1-3-4-5-6-7-8-9-27-14-16-29(17-15-27)20-21-31-24-22-30(23-25-31)19-18-28-12-10-26(2)11-13-28/h6-7,14-17,22-26,28H,3-5,8-13,18-19H2,1-2H3/b7-6+
InChIKeyZHNMIJQUWGQAHW-VOTSOKGWSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876960
1-butoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-ethoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 173394271
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
1-[(E)-4-fluorobut-3-enyl]-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 19798745
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene (CID 139787879) is 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene is CCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(C)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene?
The InChIKey is ZHNMIJQUWGQAHW-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H40/c1-3-4-5-6-7-8-9-27-14-16-29(17-15-27)20-21-31-24-22-30(23-25-31)19-18-28-12-10-26(2)11-13-28/h6-7,14-17,22-26,28H,3-5,8-13,18-19H2,1-2H3/b7-6+.
What are the key properties of 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene?
1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene has a molecular weight of 412.66 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139787879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).