[3-(hydroxymethyl)phenyl] pentanoate

C12H16O3 — CID 156905609

IUPAC[3-(hydroxymethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cccc(CO)c1
InChIInChI=1S/C12H16O3/c1-2-3-7-12(14)15-11-6-4-5-10(8-11)9-13/h4-6,8,13H,2-3,7,9H2,1H3
InChIKeyZSOAVCDJYGCBJW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.27
Rot. Bonds5

About [3-(hydroxymethyl)phenyl] pentanoate

[3-(hydroxymethyl)phenyl] pentanoate (PubChem CID 156905609) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [3-(hydroxymethyl)phenyl] pentanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)phenyl] pentanoate
PubChem CID156905609
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[3-(hydroxymethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cccc(CO)c1
InChIInChI=1S/C12H16O3/c1-2-3-7-12(14)15-11-6-4-5-10(8-11)9-13/h4-6,8,13H,2-3,7,9H2,1H3
InChIKeyZSOAVCDJYGCBJW-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(hydroxymethyl)phenyl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-ethylphenyl) nonanoate
CID 91711448
(3-hydroxyphenyl) pentanoate
CID 68903948
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
3-pentanoyloxybenzoic acid
CID 54854776
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-pentanoyloxyphenyl) pyridine-4-carboxylate
CID 91734959
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)phenyl] pentanoate?
The IUPAC name of [3-(hydroxymethyl)phenyl] pentanoate (CID 156905609) is [3-(hydroxymethyl)phenyl] pentanoate.
What is the SMILES notation for [3-(hydroxymethyl)phenyl] pentanoate?
The canonical SMILES for [3-(hydroxymethyl)phenyl] pentanoate is CCCCC(=O)Oc1cccc(CO)c1.
What is the InChIKey of [3-(hydroxymethyl)phenyl] pentanoate?
The InChIKey is ZSOAVCDJYGCBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-7-12(14)15-11-6-4-5-10(8-11)9-13/h4-6,8,13H,2-3,7,9H2,1H3.
What are the key properties of [3-(hydroxymethyl)phenyl] pentanoate?
[3-(hydroxymethyl)phenyl] pentanoate has a molecular weight of 208.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)phenyl] pentanoate is sourced from PubChem (CID 156905609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).