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

C31H40 — CID 139788019

IUPAC1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
SMILESCCC/C=C/c1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C31H40/c1-3-5-7-9-27-12-16-29(17-13-27)19-21-31-24-22-30(23-25-31)20-18-28-14-10-26(11-15-28)8-6-4-2/h7,9,12-13,16-17,22-26,28H,3-6,8,10-11,14-15,18,20H2,1-2H3/b9-7+
InChIKeyIDNACPHPFRFIRC-VQHVLOKHSA-N
MW412.66 g/mol
LogP8.83
Rot. Bonds9

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

1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene (PubChem CID 139788019) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
PubChem CID139788019
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
SMILESCCC/C=C/c1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C31H40/c1-3-5-7-9-27-12-16-29(17-13-27)19-21-31-24-22-30(23-25-31)20-18-28-14-10-26(11-15-28)8-6-4-2/h7,9,12-13,16-17,22-26,28H,3-6,8,10-11,14-15,18,20H2,1-2H3/b9-7+
InChIKeyIDNACPHPFRFIRC-VQHVLOKHSA-N
XLogP8.83
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 ≤ 58.83
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-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
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-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829
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-[(E)-pent-1-enyl]-4-[2-[2-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 22922851
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene (CID 139788019) is 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene is CCC/C=C/c1ccc(C#Cc2ccc(CCC3CCC(CCCC)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene?
The InChIKey is IDNACPHPFRFIRC-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H40/c1-3-5-7-9-27-12-16-29(17-13-27)19-21-31-24-22-30(23-25-31)20-18-28-14-10-26(11-15-28)8-6-4-2/h7,9,12-13,16-17,22-26,28H,3-6,8,10-11,14-15,18,20H2,1-2H3/b9-7+.
What are the key properties of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene?
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene has a molecular weight of 412.66 g/mol, XLogP of 8.83, 9 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)-pent-1-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).