3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one

C11H12O3 — CID 57163990

IUPAC3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one
SMILESCC(=C=O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H12O3/c1-7(6-12)8(2)9-3-4-10(13)11(14)5-9/h3-5,8,13-14H,1-2H3
InChIKeyLRSHAPSSGYWHHB-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.98
Rot. Bonds2

About 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one

3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one (PubChem CID 57163990) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one
PubChem CID57163990
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one
SMILESCC(=C=O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H12O3/c1-7(6-12)8(2)9-3-4-10(13)11(14)5-9/h3-5,8,13-14H,1-2H3
InChIKeyLRSHAPSSGYWHHB-UHFFFAOYSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-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

2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-(3,4-dihydroxyphenyl)pentan-2-one
CID 83907699
2-(3,4-dihydroxyphenyl)-N-octylpropanamide
CID 139641564
2-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 67829900
2-(3,4-dihydroxyphenyl)-N-phenylpropanamide
CID 19745950
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one (CID 57163990) is 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one is CC(=C=O)C(C)c1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one?
The InChIKey is LRSHAPSSGYWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7(6-12)8(2)9-3-4-10(13)11(14)5-9/h3-5,8,13-14H,1-2H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one?
3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one has a molecular weight of 192.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one is sourced from PubChem (CID 57163990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).