ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate

C12H12O3 — CID 122647699

IUPACethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(CO)c1
InChIInChI=1S/C12H12O3/c1-2-15-12(14)7-6-10-4-3-5-11(8-10)9-13/h3-5,8,13H,2,9H2,1H3
InChIKeyATBCMOVWWTWBKA-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.09
Rot. Bonds2

About ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate

ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate (PubChem CID 122647699) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
PubChem CID122647699
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(CO)c1
InChIInChI=1S/C12H12O3/c1-2-15-12(14)7-6-10-4-3-5-11(8-10)9-13/h3-5,8,13H,2,9H2,1H3
InChIKeyATBCMOVWWTWBKA-UHFFFAOYSA-N
XLogP1.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate 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

ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
methyl 3-(3-propylphenyl)prop-2-ynoate
CID 116545604
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
(3-pent-1-ynylphenyl)methanol
CID 11159609
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
[3-(2-trimethylsilylethynyl)phenyl]methanol
CID 68608963
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
CID 176935237
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate (CID 122647699) is ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1cccc(CO)c1.
What is the InChIKey of ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate?
The InChIKey is ATBCMOVWWTWBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-15-12(14)7-6-10-4-3-5-11(8-10)9-13/h3-5,8,13H,2,9H2,1H3.
What are the key properties of ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate?
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate has a molecular weight of 204.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 122647699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).