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

C29H40O3 — CID 53416196

IUPAC[4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C29H40O3/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/h14-21,23-24H,3-13,22H2,1-2H3
InChIKeyZIPVEHGURPTFEO-UHFFFAOYSA-N
MW436.64 g/mol
LogP8.33
Rot. Bonds12

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

[4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate (PubChem CID 53416196) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate
PubChem CID53416196
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C29H40O3/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/h14-21,23-24H,3-13,22H2,1-2H3
InChIKeyZIPVEHGURPTFEO-UHFFFAOYSA-N
XLogP8.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 58.33
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-pentoxybenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate (CID 53416196) is [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate?
The InChIKey is ZIPVEHGURPTFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/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/h14-21,23-24H,3-13,22H2,1-2H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate?
[4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate has a molecular weight of 436.64 g/mol, XLogP of 8.33, 12 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-pentoxybenzoate is sourced from PubChem (CID 53416196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).