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

C30H38 — CID 139787862

IUPAC1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCC/C=C/c1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C30H38/c1-3-5-7-25-9-13-27(14-10-25)17-19-29-21-23-30(24-22-29)20-18-28-15-11-26(12-16-28)8-6-4-2/h5,7,9-10,13-14,21-24,26,28H,3-4,6,8,11-12,15-16,18,20H2,1-2H3/b7-5+
InChIKeyQAELMNDJDRSIEG-FNORWQNLSA-N
MW398.63 g/mol
LogP8.44
Rot. Bonds8

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

1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 139787862) has the molecular formula C30H38 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
PubChem CID139787862
Molecular FormulaC30H38
Molecular Weight398.63 g/mol
Exact Mass398.30
IUPAC Name1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCC/C=C/c1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C30H38/c1-3-5-7-25-9-13-27(14-10-25)17-19-29-21-23-30(24-22-29)20-18-28-15-11-26(12-16-28)8-6-4-2/h5,7,9-10,13-14,21-24,26,28H,3-4,6,8,11-12,15-16,18,20H2,1-2H3/b7-5+
InChIKeyQAELMNDJDRSIEG-FNORWQNLSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
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-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene
CID 139787879
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-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 139750856
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene (CID 139787862) is 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene is CC/C=C/c1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1.
What is the InChIKey of 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is QAELMNDJDRSIEG-FNORWQNLSA-N. The full InChI is InChI=1S/C30H38/c1-3-5-7-25-9-13-27(14-10-25)17-19-29-21-23-30(24-22-29)20-18-28-15-11-26(12-16-28)8-6-4-2/h5,7,9-10,13-14,21-24,26,28H,3-4,6,8,11-12,15-16,18,20H2,1-2H3/b7-5+.
What are the key properties of 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 398.63 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139787862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).