(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one

C12H14O3 — CID 157487353

IUPAC(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(C)=O)c(CO)c1
InChIInChI=1S/C12H14O3/c1-9(14)3-4-10-5-6-12(15-2)7-11(10)8-13/h3-7,13H,8H2,1-2H3/b4-3+
InChIKeyDARQKMPCMXTVMS-ONEGZZNKSA-N
MW206.24 g/mol
LogP1.79
Rot. Bonds4

About (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one

(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one (PubChem CID 157487353) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
PubChem CID157487353
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(C)=O)c(CO)c1
InChIInChI=1S/C12H14O3/c1-9(14)3-4-10-5-6-12(15-2)7-11(10)8-13/h3-7,13H,8H2,1-2H3/b4-3+
InChIKeyDARQKMPCMXTVMS-ONEGZZNKSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one 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

4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
[5-methoxy-2-[(E)-pent-1-enyl]phenyl]methanol
CID 10608356
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
1-[2-[2-(4-fluorophenyl)ethenyl]-5-methoxyphenyl]propan-2-one
CID 67935753
3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123460044
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one (CID 157487353) is (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one is COc1ccc(/C=C/C(C)=O)c(CO)c1.
What is the InChIKey of (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one?
The InChIKey is DARQKMPCMXTVMS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(14)3-4-10-5-6-12(15-2)7-11(10)8-13/h3-7,13H,8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one?
(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one has a molecular weight of 206.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 157487353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).