2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid

C12H14O6 — CID 146282656

IUPAC2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
SMILESCOc1cccc(CC(OC)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H14O6/c1-17-9-5-3-4-8(6-9)7-12(18-2,10(13)14)11(15)16/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKJECAQIWXZHZPW-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.79
Rot. Bonds6

About 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid

2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid (PubChem CID 146282656) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
PubChem CID146282656
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
SMILESCOc1cccc(CC(OC)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H14O6/c1-17-9-5-3-4-8(6-9)7-12(18-2,10(13)14)11(15)16/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKJECAQIWXZHZPW-UHFFFAOYSA-N
XLogP0.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
(2S)-2-methoxy-2-(3-methoxyphenyl)-3-phenylpropanoic acid
CID 150337252
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
(3-methoxyphenyl)(113C)methanol
CID 11593446
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-chloro-N-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]acetamide
CID 94691468
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
1-(3-methoxyphenyl)-N,2-dimethylpropan-2-amine
CID 82125732
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid (CID 146282656) is 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid is COc1cccc(CC(OC)(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid?
The InChIKey is KJECAQIWXZHZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-9-5-3-4-8(6-9)7-12(18-2,10(13)14)11(15)16/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid?
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid has a molecular weight of 254.24 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 146282656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).