1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione

C13H16O4 — CID 94686678

IUPAC1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)C(C)C)cc1OC
InChIInChI=1S/C13H16O4/c1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-8H,1-4H3
InChIKeySEGWWDJETZSMNU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione

1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione (PubChem CID 94686678) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
PubChem CID94686678
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)C(C)C)cc1OC
InChIInChI=1S/C13H16O4/c1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-8H,1-4H3
InChIKeySEGWWDJETZSMNU-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione 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

1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
(Z)-3-(3,4-dimethoxyphenyl)-4-methylpent-2-enal
CID 10752162

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione (CID 94686678) is 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione is COc1ccc(C(=O)C(=O)C(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione?
The InChIKey is SEGWWDJETZSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-8H,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione?
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione has a molecular weight of 236.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione is sourced from PubChem (CID 94686678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).