1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one

C13H18O4 — CID 105135502

IUPAC1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C13H18O4/c1-15-9-5-7-11(14)10-6-4-8-12(16-2)13(10)17-3/h4,6,8H,5,7,9H2,1-3H3
InChIKeyDGPFVZIPYGUBOM-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds7

About 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one

1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one (PubChem CID 105135502) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one
PubChem CID105135502
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C13H18O4/c1-15-9-5-7-11(14)10-6-4-8-12(16-2)13(10)17-3/h4,6,8H,5,7,9H2,1-3H3
InChIKeyDGPFVZIPYGUBOM-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 65094401
1-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)ethanone
CID 61079926
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
2-(2,3-dichlorophenyl)-1-(2,3-dimethoxyphenyl)ethanone
CID 107311518
1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide
CID 165038008
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
2,3-dimethoxybenzamide;hydrate
CID 141005510
(2,3-dimethoxyphenyl)-dimethoxyphosphorylmethanone
CID 86047213

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one (CID 105135502) is 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one is COCCCC(=O)c1cccc(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one?
The InChIKey is DGPFVZIPYGUBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-15-9-5-7-11(14)10-6-4-8-12(16-2)13(10)17-3/h4,6,8H,5,7,9H2,1-3H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one?
1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one has a molecular weight of 238.28 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 105135502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).