1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene

C33H44 — CID 139787998

IUPAC1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
SMILESCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C33H44/c1-3-5-7-8-9-11-29-14-18-31(19-15-29)21-23-33-26-24-32(25-27-33)22-20-30-16-12-28(13-17-30)10-6-4-2/h7-8,14-15,18-19,24-28,30H,3-6,9-13,16-17,20,22H2,1-2H3/b8-7+
InChIKeyPDPGQYGEQLDKCQ-BQYQJAHWSA-N
MW440.72 g/mol
LogP9.30
Rot. Bonds11

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

1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene (PubChem CID 139787998) has the molecular formula C33H44 and a molecular weight of 440.72 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
PubChem CID139787998
Molecular FormulaC33H44
Molecular Weight440.72 g/mol
Exact Mass440.34
IUPAC Name1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
SMILESCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C33H44/c1-3-5-7-8-9-11-29-14-18-31(19-15-29)21-23-33-26-24-32(25-27-33)22-20-30-16-12-28(13-17-30)10-6-4-2/h7-8,14-15,18-19,24-28,30H,3-6,9-13,16-17,20,22H2,1-2H3/b8-7+
InChIKeyPDPGQYGEQLDKCQ-BQYQJAHWSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene
CID 139787879
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-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene
CID 139762038
4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
CID 173376094

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene (CID 139787998) is 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene is CCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene?
The InChIKey is PDPGQYGEQLDKCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H44/c1-3-5-7-8-9-11-29-14-18-31(19-15-29)21-23-33-26-24-32(25-27-33)22-20-30-16-12-28(13-17-30)10-6-4-2/h7-8,14-15,18-19,24-28,30H,3-6,9-13,16-17,20,22H2,1-2H3/b8-7+.
What are the key properties of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene?
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene has a molecular weight of 440.72 g/mol, XLogP of 9.30, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139787998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).