[2-(hydroxymethyl)phenyl] propanoate

C10H12O3 — CID 57284127

IUPAC[2-(hydroxymethyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1CO
InChIInChI=1S/C10H12O3/c1-2-10(12)13-9-6-4-3-5-8(9)7-11/h3-6,11H,2,7H2,1H3
InChIKeyCBWGHPMPRBGAKM-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.49
Rot. Bonds3

About [2-(hydroxymethyl)phenyl] propanoate

[2-(hydroxymethyl)phenyl] propanoate (PubChem CID 57284127) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [2-(hydroxymethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)phenyl] propanoate
PubChem CID57284127
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[2-(hydroxymethyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1CO
InChIInChI=1S/C10H12O3/c1-2-10(12)13-9-6-4-3-5-8(9)7-11/h3-6,11H,2,7H2,1H3
InChIKeyCBWGHPMPRBGAKM-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hexylphenyl) propanoate
CID 173224312
[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
CID 172567257
2-propanoyloxybenzoate
CID 23200401
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate
CID 15741893
diethyl 2-[2-(hydroxymethyl)phenoxy]propanedioate
CID 139661476
(2-ethylphenyl) methyl carbonate
CID 67179071
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
(2-cyano-3-ethylphenyl) propanoate
CID 175508930
(2-(111C)methoxyphenyl)methanol
CID 59897789

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)phenyl] propanoate?
The IUPAC name of [2-(hydroxymethyl)phenyl] propanoate (CID 57284127) is [2-(hydroxymethyl)phenyl] propanoate.
What is the SMILES notation for [2-(hydroxymethyl)phenyl] propanoate?
The canonical SMILES for [2-(hydroxymethyl)phenyl] propanoate is CCC(=O)Oc1ccccc1CO.
What is the InChIKey of [2-(hydroxymethyl)phenyl] propanoate?
The InChIKey is CBWGHPMPRBGAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-10(12)13-9-6-4-3-5-8(9)7-11/h3-6,11H,2,7H2,1H3.
What are the key properties of [2-(hydroxymethyl)phenyl] propanoate?
[2-(hydroxymethyl)phenyl] propanoate has a molecular weight of 180.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)phenyl] propanoate is sourced from PubChem (CID 57284127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).