2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid

C13H16O4 — CID 103973412

IUPAC2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C13H16O4/c1-8-4-5-10(6-9(8)2)7-11(12(14)15)13(16)17-3/h4-6,11H,7H2,1-3H3,(H,14,15)
InChIKeyKRBPVURTPOESFK-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.72
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid

2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 103973412) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID103973412
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C13H16O4/c1-8-4-5-10(6-9(8)2)7-11(12(14)15)13(16)17-3/h4-6,11H,7H2,1-3H3,(H,14,15)
InChIKeyKRBPVURTPOESFK-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
1,3-bis(3,4-dimethylphenyl)propan-2-ylhydrazine
CID 105215161
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid (CID 103973412) is 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(Cc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is KRBPVURTPOESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-4-5-10(6-9(8)2)7-11(12(14)15)13(16)17-3/h4-6,11H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid?
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103973412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).