1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene

C35H48 — CID 139787890

IUPAC1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
SMILESC=CCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C35H48/c1-3-5-6-7-8-9-10-11-13-31-16-20-33(21-17-31)23-25-35-28-26-34(27-29-35)24-22-32-18-14-30(12-4-2)15-19-32/h4,14-15,18-19,26-29,31,33H,2-3,5-13,16-17,20-21,23,25H2,1H3
InChIKeySSCVOBUYRJWCLK-UHFFFAOYSA-N
MW468.77 g/mol
LogP10.08
Rot. Bonds14

About 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene

1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene (PubChem CID 139787890) has the molecular formula C35H48 and a molecular weight of 468.77 g/mol. Its IUPAC name is 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
PubChem CID139787890
Molecular FormulaC35H48
Molecular Weight468.77 g/mol
Exact Mass468.38
IUPAC Name1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
SMILESC=CCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C35H48/c1-3-5-6-7-8-9-10-11-13-31-16-20-33(21-17-31)23-25-35-28-26-34(27-29-35)24-22-32-18-14-30(12-4-2)15-19-32/h4,14-15,18-19,26-29,31,33H,2-3,5-13,16-17,20-21,23,25H2,1H3
InChIKeySSCVOBUYRJWCLK-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 510.08
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-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-[2-(4-heptylcyclohexyl)ethyl]-4-prop-2-enoxybenzene
CID 70371997
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998
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
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene (CID 139787890) is 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene is C=CCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene?
The InChIKey is SSCVOBUYRJWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48/c1-3-5-6-7-8-9-10-11-13-31-16-20-33(21-17-31)23-25-35-28-26-34(27-29-35)24-22-32-18-14-30(12-4-2)15-19-32/h4,14-15,18-19,26-29,31,33H,2-3,5-13,16-17,20-21,23,25H2,1H3.
What are the key properties of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene?
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene has a molecular weight of 468.77 g/mol, XLogP of 10.08, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139787890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).