1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one

C14H20O4 — CID 116835996

IUPAC1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
SMILESCOc1ccc(C(O)C(=O)C(C)C)c(OC)c1C
InChIInChI=1S/C14H20O4/c1-8(2)12(15)13(16)10-6-7-11(17-4)9(3)14(10)18-5/h6-8,13,16H,1-5H3
InChIKeyGWZZUATZXRGSCI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.27
Rot. Bonds5

About 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one

1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one (PubChem CID 116835996) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
PubChem CID116835996
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
SMILESCOc1ccc(C(O)C(=O)C(C)C)c(OC)c1C
InChIInChI=1S/C14H20O4/c1-8(2)12(15)13(16)10-6-7-11(17-4)9(3)14(10)18-5/h6-8,13,16H,1-5H3
InChIKeyGWZZUATZXRGSCI-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxy-2-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428843
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
CID 116957379
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
2-(3-fluoro-2,4-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117331953
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852428
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715
methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate
CID 11162090
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
CID 101388609
methyl 2-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117328411

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one (CID 116835996) is 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one is COc1ccc(C(O)C(=O)C(C)C)c(OC)c1C.
What is the InChIKey of 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one?
The InChIKey is GWZZUATZXRGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)12(15)13(16)10-6-7-11(17-4)9(3)14(10)18-5/h6-8,13,16H,1-5H3.
What are the key properties of 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one?
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 116835996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).