(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate

C32H52O3 — CID 57223862

IUPAC(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1
InChIInChI=1S/C32H52O3/c1-3-5-7-12-26-17-21-31(22-18-26)35-32(33)29-19-23-30(24-20-29)34-25-11-16-28-15-10-9-14-27(28)13-8-6-4-2/h19-20,23-24,26-28,31H,3-18,21-22,25H2,1-2H3
InChIKeyJIVWWZFVEABBLS-UHFFFAOYSA-N
MW484.77 g/mol
LogP9.53
Rot. Bonds15

About (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate

(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (PubChem CID 57223862) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
PubChem CID57223862
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1
InChIInChI=1S/C32H52O3/c1-3-5-7-12-26-17-21-31(22-18-26)35-32(33)29-19-23-30(24-20-29)34-25-11-16-28-15-10-9-14-27(28)13-8-6-4-2/h19-20,23-24,26-28,31H,3-18,21-22,25H2,1-2H3
InChIKeyJIVWWZFVEABBLS-UHFFFAOYSA-N
XLogP9.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate with MolForge

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Related Compounds

(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (CID 57223862) is (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is CCCCCC1CCC(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The InChIKey is JIVWWZFVEABBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-3-5-7-12-26-17-21-31(22-18-26)35-32(33)29-19-23-30(24-20-29)34-25-11-16-28-15-10-9-14-27(28)13-8-6-4-2/h19-20,23-24,26-28,31H,3-18,21-22,25H2,1-2H3.
What are the key properties of (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate has a molecular weight of 484.77 g/mol, XLogP of 9.53, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 57223862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).