pentyl 4-hydroxybenzoate

C12H16O3 — CID 23019

IUPACpentyl 4-hydroxybenzoate
SMILESCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
InChIKeyZNSSPLQZSUWFJT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.74
Rot. Bonds5

About pentyl 4-hydroxybenzoate

pentyl 4-hydroxybenzoate (PubChem CID 23019) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is pentyl 4-hydroxybenzoate.

Molecular Properties

Compound Namepentyl 4-hydroxybenzoate
PubChem CID23019
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepentyl 4-hydroxybenzoate
SMILESCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
InChIKeyZNSSPLQZSUWFJT-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.74
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 pentyl 4-hydroxybenzoate?
The IUPAC name of pentyl 4-hydroxybenzoate (CID 23019) is pentyl 4-hydroxybenzoate.
What is the SMILES notation for pentyl 4-hydroxybenzoate?
The canonical SMILES for pentyl 4-hydroxybenzoate is CCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of pentyl 4-hydroxybenzoate?
The InChIKey is ZNSSPLQZSUWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3.
What are the key properties of pentyl 4-hydroxybenzoate?
pentyl 4-hydroxybenzoate has a molecular weight of 208.26 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-hydroxybenzoate is sourced from PubChem (CID 23019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).