octyl 4-hydroxybenzoate

C15H22O3 — CID 14642

IUPACoctyl 4-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
InChIKeyRIKCMEDSBFQFAL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.91
Rot. Bonds8

About octyl 4-hydroxybenzoate

octyl 4-hydroxybenzoate (PubChem CID 14642) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is octyl 4-hydroxybenzoate.

Molecular Properties

Compound Nameoctyl 4-hydroxybenzoate
PubChem CID14642
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameoctyl 4-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
InChIKeyRIKCMEDSBFQFAL-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 4-hydroxybenzoate?
The IUPAC name of octyl 4-hydroxybenzoate (CID 14642) is octyl 4-hydroxybenzoate.
What is the SMILES notation for octyl 4-hydroxybenzoate?
The canonical SMILES for octyl 4-hydroxybenzoate is CCCCCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of octyl 4-hydroxybenzoate?
The InChIKey is RIKCMEDSBFQFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3.
What are the key properties of octyl 4-hydroxybenzoate?
octyl 4-hydroxybenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-hydroxybenzoate is sourced from PubChem (CID 14642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).