(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate

C27H36O2 — CID 3315466

IUPAC(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H36O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,15-21,23H,3-10,13-14H2,1-2H3
InChIKeyIWQWRFCCDBDLGY-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.71
Rot. Bonds9

About (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate

(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 3315466) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID3315466
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H36O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,15-21,23H,3-10,13-14H2,1-2H3
InChIKeyIWQWRFCCDBDLGY-UHFFFAOYSA-N
XLogP7.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate (CID 3315466) is (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate is CCCCCc1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is IWQWRFCCDBDLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,15-21,23H,3-10,13-14H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate?
(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 392.58 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 3315466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).