1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane

C24H42 — CID 12594066

IUPAC1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane
SMILESCCCCCC1CCC(C#CC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C24H42/c1-3-5-7-9-21-11-15-23(16-12-21)19-20-24-17-13-22(14-18-24)10-8-6-4-2/h21-24H,3-18H2,1-2H3
InChIKeyCDFVPOWGISQILH-UHFFFAOYSA-N
MW330.60 g/mol
LogP7.76
Rot. Bonds8

About 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane

1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane (PubChem CID 12594066) has the molecular formula C24H42 and a molecular weight of 330.60 g/mol. Its IUPAC name is 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane
PubChem CID12594066
Molecular FormulaC24H42
Molecular Weight330.60 g/mol
Exact Mass330.33
IUPAC Name1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane
SMILESCCCCCC1CCC(C#CC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C24H42/c1-3-5-7-9-21-11-15-23(16-12-21)19-20-24-17-13-22(14-18-24)10-8-6-4-2/h21-24H,3-18H2,1-2H3
InChIKeyCDFVPOWGISQILH-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 57.76
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

(trans,trans)-4-Butyl-4'-propyl-1,1'-bicyclohexyl
CID 11086663
(trans,trans)-4-Ethyl-4'-propyl-1,1'-bicyclohexyl
CID 19850402
(trans,trans)-4-Pentyl-4'-propyl-1,1'-bicyclohexyl
CID 21972079
(trans,trans)-4-Ethyl-4'-pentyl-1,1'-bicyclohexyl
CID 22141815
[2-(Cyclohexylmethyl)pentadecyl]cyclohexane
CID 293361
Cyclohexane, 1,1'-(2-ethyl-1,3-propanediyl)bis-
CID 143214
Cyclohexane, 1,1'-(2-propyl-1,3-propanediyl)bis-
CID 143244
1,1-Di(4-methylcyclohexyl)dodecane
CID 296266
1,1'-Bicyclohexyl, 4,4'-dipropyl-
CID 18635068
1,1'-Bicyclohexyl, 4-butyl-4'-ethyl-
CID 19850396
1-Cyclohexyl-3-(2-cyclohexylethyl)hendecane
CID 281841
4-Hexyl-bicyclohexyl
CID 17775541

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane (CID 12594066) is 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane is CCCCCC1CCC(C#CC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane?
The InChIKey is CDFVPOWGISQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42/c1-3-5-7-9-21-11-15-23(16-12-21)19-20-24-17-13-22(14-18-24)10-8-6-4-2/h21-24H,3-18H2,1-2H3.
What are the key properties of 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane?
1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane has a molecular weight of 330.60 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane is sourced from PubChem (CID 12594066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).