2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid

C13H16O5 — CID 67305498

IUPAC2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid
SMILESCOc1cc(C)c(C(C)=O)cc1C(OC)C(=O)O
InChIInChI=1S/C13H16O5/c1-7-5-11(17-3)10(6-9(7)8(2)14)12(18-4)13(15)16/h5-6,12H,1-4H3,(H,15,16)
InChIKeyCUHNVBMXRCVHCZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.98
Rot. Bonds5

About 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid

2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid (PubChem CID 67305498) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid.

Molecular Properties

Compound Name2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid
PubChem CID67305498
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid
SMILESCOc1cc(C)c(C(C)=O)cc1C(OC)C(=O)O
InChIInChI=1S/C13H16O5/c1-7-5-11(17-3)10(6-9(7)8(2)14)12(18-4)13(15)16/h5-6,12H,1-4H3,(H,15,16)
InChIKeyCUHNVBMXRCVHCZ-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-2-(2-methoxy-4,5-dimethylphenyl)acetic acid
CID 83839387
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
2-(2,3-dimethoxyphenyl)-2-methoxyacetic acid
CID 83224228
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
4-methoxy-2-methyl-N-phenyl-5-propan-2-ylbenzamide
CID 83407606
N-(2-acetamidoethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 110761820
2-methoxy-1-(4-methoxy-2,5-dimethylphenyl)-2-phenylethanone
CID 116751452
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
1-(2-bromo-4-methoxy-5-methylphenyl)ethanone
CID 134818651
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
2-cyclopentyl-2-(2-methoxy-4,5-dimethylphenyl)acetic acid
CID 82485629

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid?
The IUPAC name of 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid (CID 67305498) is 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid.
What is the SMILES notation for 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid?
The canonical SMILES for 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid is COc1cc(C)c(C(C)=O)cc1C(OC)C(=O)O.
What is the InChIKey of 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid?
The InChIKey is CUHNVBMXRCVHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-5-11(17-3)10(6-9(7)8(2)14)12(18-4)13(15)16/h5-6,12H,1-4H3,(H,15,16).
What are the key properties of 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid?
2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid has a molecular weight of 252.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-methoxy-4-methylphenyl)-2-methoxyacetic acid is sourced from PubChem (CID 67305498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).