1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane

C27H38 — CID 19984650

IUPAC1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane
SMILESCCCc1ccc(C#CC23CCC(C4CCC(CC)CC4)(CC2)CC3)cc1
InChIInChI=1S/C27H38/c1-3-5-23-6-8-24(9-7-23)14-15-26-16-19-27(20-17-26,21-18-26)25-12-10-22(4-2)11-13-25/h6-9,22,25H,3-5,10-13,16-21H2,1-2H3
InChIKeyQVTRJBCLVITVCU-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.55
Rot. Bonds4

About 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane

1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane (PubChem CID 19984650) has the molecular formula C27H38 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane
PubChem CID19984650
Molecular FormulaC27H38
Molecular Weight362.60 g/mol
Exact Mass362.30
IUPAC Name1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane
SMILESCCCc1ccc(C#CC23CCC(C4CCC(CC)CC4)(CC2)CC3)cc1
InChIInChI=1S/C27H38/c1-3-5-23-6-8-24(9-7-23)14-15-26-16-19-27(20-17-26,21-18-26)25-12-10-22(4-2)11-13-25/h6-9,22,25H,3-5,10-13,16-21H2,1-2H3
InChIKeyQVTRJBCLVITVCU-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.55
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-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane
CID 19985082
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708634
1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane
CID 19985019
1-[(E)-6-(4-ethylcyclohexyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 19424964
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708871
(4-ethylcyclohexyl)-(4-propylphenyl)methanone
CID 65392475
(4-ethylcyclohexyl)-(4-propylphenyl)methanol
CID 65393723
5-propyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]benzonitrile
CID 139761978
1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane (CID 19984650) is 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane is CCCc1ccc(C#CC23CCC(C4CCC(CC)CC4)(CC2)CC3)cc1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane?
The InChIKey is QVTRJBCLVITVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38/c1-3-5-23-6-8-24(9-7-23)14-15-26-16-19-27(20-17-26,21-18-26)25-12-10-22(4-2)11-13-25/h6-9,22,25H,3-5,10-13,16-21H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane?
1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane has a molecular weight of 362.60 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 19984650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).