1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane

C32H48 — CID 19985082

IUPAC1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane
SMILESCCCCCCC1CCC(C23CCC(C#Cc4ccc(CCCC)cc4)(CC2)CC3)CC1
InChIInChI=1S/C32H48/c1-3-5-7-8-10-28-15-17-30(18-16-28)32-24-21-31(22-25-32,23-26-32)20-19-29-13-11-27(12-14-29)9-6-4-2/h11-14,28,30H,3-10,15-18,21-26H2,1-2H3
InChIKeyCIWSEVVHPNYDBH-UHFFFAOYSA-N
MW432.74 g/mol
LogP9.50
Rot. Bonds9

About 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane

1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane (PubChem CID 19985082) has the molecular formula C32H48 and a molecular weight of 432.74 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane
PubChem CID19985082
Molecular FormulaC32H48
Molecular Weight432.74 g/mol
Exact Mass432.38
IUPAC Name1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane
SMILESCCCCCCC1CCC(C23CCC(C#Cc4ccc(CCCC)cc4)(CC2)CC3)CC1
InChIInChI=1S/C32H48/c1-3-5-7-8-10-28-15-17-30(18-16-28)32-24-21-31(22-25-32,23-26-32)20-19-29-13-11-27(12-14-29)9-6-4-2/h11-14,28,30H,3-10,15-18,21-26H2,1-2H3
InChIKeyCIWSEVVHPNYDBH-UHFFFAOYSA-N
XLogP9.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane
CID 19984650
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane
CID 19985019
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
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-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
4-(4-pentylphenyl)-1-(4-propylcyclohexyl)but-3-yn-2-ol
CID 18952843
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane (CID 19985082) is 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane is CCCCCCC1CCC(C23CCC(C#Cc4ccc(CCCC)cc4)(CC2)CC3)CC1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane?
The InChIKey is CIWSEVVHPNYDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48/c1-3-5-7-8-10-28-15-17-30(18-16-28)32-24-21-31(22-25-32,23-26-32)20-19-29-13-11-27(12-14-29)9-6-4-2/h11-14,28,30H,3-10,15-18,21-26H2,1-2H3.
What are the key properties of 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane?
1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane has a molecular weight of 432.74 g/mol, XLogP of 9.50, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 19985082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).