[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate

C29H46O3 — CID 58019637

IUPAC[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C29H46O3/c1-3-5-7-9-23-10-12-24(13-11-23)25-14-20-28(21-15-25)32-29(30)26-16-18-27(19-17-26)31-22-8-6-4-2/h16-19,23-25,28H,3-15,20-22H2,1-2H3
InChIKeyZIJGLSLTKIKJJV-UHFFFAOYSA-N
MW442.68 g/mol
LogP8.36
Rot. Bonds12

About [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate

[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate (PubChem CID 58019637) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
PubChem CID58019637
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C29H46O3/c1-3-5-7-9-23-10-12-24(13-11-23)25-14-20-28(21-15-25)32-29(30)26-16-18-27(19-17-26)31-22-8-6-4-2/h16-19,23-25,28H,3-15,20-22H2,1-2H3
InChIKeyZIJGLSLTKIKJJV-UHFFFAOYSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
CID 19847125
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate (CID 58019637) is [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate?
The InChIKey is ZIJGLSLTKIKJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-3-5-7-9-23-10-12-24(13-11-23)25-14-20-28(21-15-25)32-29(30)26-16-18-27(19-17-26)31-22-8-6-4-2/h16-19,23-25,28H,3-15,20-22H2,1-2H3.
What are the key properties of [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate?
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate has a molecular weight of 442.68 g/mol, XLogP of 8.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate is sourced from PubChem (CID 58019637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).