[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate

C27H36O3 — CID 53416197

IUPAC[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C27H36O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeyHLJDQIBXPVQNOG-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.55
Rot. Bonds10

About [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate

[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate (PubChem CID 53416197) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate
PubChem CID53416197
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C27H36O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeyHLJDQIBXPVQNOG-UHFFFAOYSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate (CID 53416197) is [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate?
The InChIKey is HLJDQIBXPVQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h12-19,21-22H,3-11,20H2,1-2H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate?
[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate has a molecular weight of 408.58 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate is sourced from PubChem (CID 53416197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).