2-(2,3-dimethylphenyl)butanedioic acid

C12H14O4 — CID 70454411

IUPAC2-(2,3-dimethylphenyl)butanedioic acid
SMILESCc1cccc(C(CC(=O)O)C(=O)O)c1C
InChIInChI=1S/C12H14O4/c1-7-4-3-5-9(8(7)2)10(12(15)16)6-11(13)14/h3-5,10H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFXBAKCUXKQSNSN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.95
Rot. Bonds4

About 2-(2,3-dimethylphenyl)butanedioic acid

2-(2,3-dimethylphenyl)butanedioic acid (PubChem CID 70454411) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)butanedioic acid.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)butanedioic acid
PubChem CID70454411
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(2,3-dimethylphenyl)butanedioic acid
SMILESCc1cccc(C(CC(=O)O)C(=O)O)c1C
InChIInChI=1S/C12H14O4/c1-7-4-3-5-9(8(7)2)10(12(15)16)6-11(13)14/h3-5,10H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFXBAKCUXKQSNSN-UHFFFAOYSA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dimethylphenyl)dodecanedioic acid
CID 67454314
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
2-(2-carboxyphenyl)butanedioic acid
CID 121217336
2-(2-fluorophenyl)butanedioic acid
CID 50990542
2-acetamido-2-(2,3-dimethylphenyl)acetic acid
CID 63701891
2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
CID 82129376
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
5-(2,3-dimethylphenyl)hexanoic acid
CID 68852167
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)butanedioic acid?
The IUPAC name of 2-(2,3-dimethylphenyl)butanedioic acid (CID 70454411) is 2-(2,3-dimethylphenyl)butanedioic acid.
What is the SMILES notation for 2-(2,3-dimethylphenyl)butanedioic acid?
The canonical SMILES for 2-(2,3-dimethylphenyl)butanedioic acid is Cc1cccc(C(CC(=O)O)C(=O)O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)butanedioic acid?
The InChIKey is FXBAKCUXKQSNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-4-3-5-9(8(7)2)10(12(15)16)6-11(13)14/h3-5,10H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2,3-dimethylphenyl)butanedioic acid?
2-(2,3-dimethylphenyl)butanedioic acid has a molecular weight of 222.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)butanedioic acid is sourced from PubChem (CID 70454411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).