1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene

C40H58 — CID 139787889

IUPAC1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
SMILESC=CCCCCCCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C40H58/c1-3-5-7-9-11-12-14-16-18-36-21-25-38(26-22-36)28-30-40-33-31-39(32-34-40)29-27-37-23-19-35(20-24-37)17-15-13-10-8-6-4-2/h4,19-20,23-24,31-34,36,38H,2-3,5-18,21-22,25-26,28,30H2,1H3
InChIKeyPHOSMWQXIYUMQH-UHFFFAOYSA-N
MW538.90 g/mol
LogP12.04
Rot. Bonds19

About 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene

1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene (PubChem CID 139787889) has the molecular formula C40H58 and a molecular weight of 538.90 g/mol. Its IUPAC name is 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
PubChem CID139787889
Molecular FormulaC40H58
Molecular Weight538.90 g/mol
Exact Mass538.45
IUPAC Name1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
SMILESC=CCCCCCCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C40H58/c1-3-5-7-9-11-12-14-16-18-36-21-25-38(26-22-36)28-30-40-33-31-39(32-34-40)29-27-37-23-19-35(20-24-37)17-15-13-10-8-6-4-2/h4,19-20,23-24,31-34,36,38H,2-3,5-18,21-22,25-26,28,30H2,1H3
InChIKeyPHOSMWQXIYUMQH-UHFFFAOYSA-N
XLogP12.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 512.04
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-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
1-(2-cyclohexylethyl)-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139787825
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
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-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene (CID 139787889) is 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene is C=CCCCCCCc1ccc(C#Cc2ccc(CCC3CCC(CCCCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene?
The InChIKey is PHOSMWQXIYUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58/c1-3-5-7-9-11-12-14-16-18-36-21-25-38(26-22-36)28-30-40-33-31-39(32-34-40)29-27-37-23-19-35(20-24-37)17-15-13-10-8-6-4-2/h4,19-20,23-24,31-34,36,38H,2-3,5-18,21-22,25-26,28,30H2,1H3.
What are the key properties of 1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene?
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene has a molecular weight of 538.90 g/mol, XLogP of 12.04, 19 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-oct-7-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139787889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).