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

C37H52 — CID 139787874

IUPAC1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C37H52/c1-3-5-7-9-11-13-15-33-18-22-35(23-19-33)25-27-37-30-28-36(29-31-37)26-24-34-20-16-32(17-21-34)14-12-10-8-6-4-2/h8,10,16-17,20-21,28-31,33,35H,3-7,9,11-15,18-19,22-23,25,27H2,1-2H3/b10-8+
InChIKeyVWWSCRQEYIQWHV-CSKARUKUSA-N
MW496.82 g/mol
LogP10.86
Rot. Bonds15

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

1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 139787874) has the molecular formula C37H52 and a molecular weight of 496.82 g/mol. Its IUPAC name is 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
PubChem CID139787874
Molecular FormulaC37H52
Molecular Weight496.82 g/mol
Exact Mass496.41
IUPAC Name1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C37H52/c1-3-5-7-9-11-13-15-33-18-22-35(23-19-33)25-27-37-30-28-36(29-31-37)26-24-34-20-16-32(17-21-34)14-12-10-8-6-4-2/h8,10,16-17,20-21,28-31,33,35H,3-7,9,11-15,18-19,22-23,25,27H2,1-2H3/b10-8+
InChIKeyVWWSCRQEYIQWHV-CSKARUKUSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 510.86
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-[2-(4-methylcyclohexyl)ethyl]-4-[2-[4-[(E)-oct-3-enyl]phenyl]ethynyl]benzene
CID 139787879
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene (CID 139787874) is 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene is CCC/C=C/CCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is VWWSCRQEYIQWHV-CSKARUKUSA-N. The full InChI is InChI=1S/C37H52/c1-3-5-7-9-11-13-15-33-18-22-35(23-19-33)25-27-37-30-28-36(29-31-37)26-24-34-20-16-32(17-21-34)14-12-10-8-6-4-2/h8,10,16-17,20-21,28-31,33,35H,3-7,9,11-15,18-19,22-23,25,27H2,1-2H3/b10-8+.
What are the key properties of 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 496.82 g/mol, XLogP of 10.86, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139787874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).