pentyl 2-hydroxybenzoate

C12H16O3 — CID 16299

IUPACpentyl 2-hydroxybenzoate
SMILESCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3
InChIKeyRANVDUNFZBMTBK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.74
Rot. Bonds5

About pentyl 2-hydroxybenzoate

pentyl 2-hydroxybenzoate (PubChem CID 16299) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is pentyl 2-hydroxybenzoate.

Molecular Properties

Compound Namepentyl 2-hydroxybenzoate
PubChem CID16299
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepentyl 2-hydroxybenzoate
SMILESCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3
InChIKeyRANVDUNFZBMTBK-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 2-hydroxybenzoate?
The IUPAC name of pentyl 2-hydroxybenzoate (CID 16299) is pentyl 2-hydroxybenzoate.
What is the SMILES notation for pentyl 2-hydroxybenzoate?
The canonical SMILES for pentyl 2-hydroxybenzoate is CCCCCOC(=O)c1ccccc1O.
What is the InChIKey of pentyl 2-hydroxybenzoate?
The InChIKey is RANVDUNFZBMTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3.
What are the key properties of pentyl 2-hydroxybenzoate?
pentyl 2-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 2-hydroxybenzoate is sourced from PubChem (CID 16299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).