1-(2-methoxy-5-methylphenyl)pentane-1,4-dione

C13H16O3 — CID 94682943

IUPAC1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
SMILESCOc1ccc(C)cc1C(=O)CCC(C)=O
InChIInChI=1S/C13H16O3/c1-9-4-7-13(16-3)11(8-9)12(15)6-5-10(2)14/h4,7-8H,5-6H2,1-3H3
InChIKeyXFMNSJXYFHAHBF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.56
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione

1-(2-methoxy-5-methylphenyl)pentane-1,4-dione (PubChem CID 94682943) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
PubChem CID94682943
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
SMILESCOc1ccc(C)cc1C(=O)CCC(C)=O
InChIInChI=1S/C13H16O3/c1-9-4-7-13(16-3)11(8-9)12(15)6-5-10(2)14/h4,7-8H,5-6H2,1-3H3
InChIKeyXFMNSJXYFHAHBF-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 108796059
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 108795993
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione (CID 94682943) is 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione is COc1ccc(C)cc1C(=O)CCC(C)=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione?
The InChIKey is XFMNSJXYFHAHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-4-7-13(16-3)11(8-9)12(15)6-5-10(2)14/h4,7-8H,5-6H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione?
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)pentane-1,4-dione is sourced from PubChem (CID 94682943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).