(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C29H52O2 — CID 23334769

IUPAC(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C29H52O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h23-28H,3-22H2,1-2H3
InChIKeyJVYVXFQGOKVKNR-UHFFFAOYSA-N
MW432.73 g/mol
LogP8.86
Rot. Bonds11

About (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334769) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334769
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C29H52O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h23-28H,3-22H2,1-2H3
InChIKeyJVYVXFQGOKVKNR-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
[4-(4-pentylcyclohexyl)cyclohexyl] 2-trimethoxysilylprop-2-enoate
CID 158898607
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 23334769) is (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is JVYVXFQGOKVKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h23-28H,3-22H2,1-2H3.
What are the key properties of (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 432.73 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).