1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one

C12H14O3 — CID 134378120

IUPAC1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one
SMILESC=CC(C)C(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C12H14O3/c1-4-8(2)12(14)9-5-6-11(15-3)10(13)7-9/h4-8,13H,1H2,2-3H3
InChIKeyDPRAGPKIWXQORP-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one

1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one (PubChem CID 134378120) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one
PubChem CID134378120
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one
SMILESC=CC(C)C(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C12H14O3/c1-4-8(2)12(14)9-5-6-11(15-3)10(13)7-9/h4-8,13H,1H2,2-3H3
InChIKeyDPRAGPKIWXQORP-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-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

3-hydroxy-4-methoxybenzoic acid
CID 12575
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
CID 15110269
3-hydroxy-N-(1-hydroxypropan-2-yl)-4-methoxybenzamide
CID 79732831
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
3-hydroxy-4-methoxy-N-(2-methoxyphenyl)benzamide
CID 79600198
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193
N-(2-but-3-enoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 103857015

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one?
The IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one (CID 134378120) is 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one?
The canonical SMILES for 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one is C=CC(C)C(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one?
The InChIKey is DPRAGPKIWXQORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-8(2)12(14)9-5-6-11(15-3)10(13)7-9/h4-8,13H,1H2,2-3H3.
What are the key properties of 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one?
1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one is sourced from PubChem (CID 134378120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).