methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate

C12H12O3 — CID 170469072

IUPACmethyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(CO)c1
InChIInChI=1S/C12H12O3/c1-15-12(14)7-3-5-10-4-2-6-11(8-10)9-13/h2,4,6,8,13H,7,9H2,1H3
InChIKeyIYCFFIFQFPCLKF-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.09
Rot. Bonds2

About methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate

methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate (PubChem CID 170469072) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
PubChem CID170469072
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(CO)c1
InChIInChI=1S/C12H12O3/c1-15-12(14)7-3-5-10-4-2-6-11(8-10)9-13/h2,4,6,8,13H,7,9H2,1H3
InChIKeyIYCFFIFQFPCLKF-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 methyl 4-[3-(hydroxymethyl)phenyl]but-3-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 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
(3-pent-1-ynylphenyl)methanol
CID 11159609
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate
CID 170470424
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
CID 157153796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate (CID 170469072) is methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1cccc(CO)c1.
What is the InChIKey of methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate?
The InChIKey is IYCFFIFQFPCLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-12(14)7-3-5-10-4-2-6-11(8-10)9-13/h2,4,6,8,13H,7,9H2,1H3.
What are the key properties of methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate?
methyl 4-[3-(hydroxymethyl)phenyl]but-3-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 methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170469072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).