1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one

C12H14O3 — CID 79189812

IUPAC1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-7H,1H2,2-4H3
InChIKeyGTARNAHBSREUJF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.46
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one

1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one (PubChem CID 79189812) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
PubChem CID79189812
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-7H,1H2,2-4H3
InChIKeyGTARNAHBSREUJF-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride
CID 11000614
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
3,4-dimethoxy-N-[2-(2-methylprop-2-enoylamino)ethyl]benzamide
CID 108935164
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
1,2-dimethoxy-4-[(3Z)-6-methyl-5-methylidenehepta-1,3,6-trien-2-yl]benzene
CID 89224685
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium
CID 123585200

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one (CID 79189812) is 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one?
The InChIKey is GTARNAHBSREUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-7H,1H2,2-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 79189812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).