hexyl 4-hydroxybenzoate

C13H18O3 — CID 14127

IUPAChexyl 4-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
InChIKeyULULAZKOCFNOIM-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds6

About hexyl 4-hydroxybenzoate

hexyl 4-hydroxybenzoate (PubChem CID 14127) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is hexyl 4-hydroxybenzoate.

Molecular Properties

Compound Namehexyl 4-hydroxybenzoate
PubChem CID14127
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namehexyl 4-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
InChIKeyULULAZKOCFNOIM-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
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 hexyl 4-hydroxybenzoate?
The IUPAC name of hexyl 4-hydroxybenzoate (CID 14127) is hexyl 4-hydroxybenzoate.
What is the SMILES notation for hexyl 4-hydroxybenzoate?
The canonical SMILES for hexyl 4-hydroxybenzoate is CCCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of hexyl 4-hydroxybenzoate?
The InChIKey is ULULAZKOCFNOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3.
What are the key properties of hexyl 4-hydroxybenzoate?
hexyl 4-hydroxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-hydroxybenzoate is sourced from PubChem (CID 14127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).