2-methylbutanedioic acid

C5H8O4 — CID 10349

IUPAC2-methylbutanedioic acid
SMILESCC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyWXUAQHNMJWJLTG-UHFFFAOYSA-N
MW132.11 g/mol
LogP0.18
Rot. Bonds3

About 2-methylbutanedioic acid

2-methylbutanedioic acid (PubChem CID 10349) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is 2-methylbutanedioic acid.

Molecular Properties

Compound Name2-methylbutanedioic acid
PubChem CID10349
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name2-methylbutanedioic acid
SMILESCC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyWXUAQHNMJWJLTG-UHFFFAOYSA-N
XLogP0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Isovaleric Acid
CID 10430
2-Methylbutanoic Acid
CID 8314
4-Hydroxyisovaleric acid
CID 131760
(S)-2-methylbutanoic acid
CID 448893
2,2-Dimethylsuccinic acid
CID 11701
(S)-(-)-Methylsuccinic Acid
CID 6950476
2,3-Dimethylsuccinic acid
CID 11848
(R)-(+)-Methylsuccinic Acid
CID 77983
rel-(2R,3S)-2,3-Dimethylbutanedioic acid
CID 6950212
(2R)-2-methylbutanoic acid
CID 6950479
Tetramethylsuccinic acid
CID 136453
2-Ethylbutanedioic acid
CID 69466

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanedioic acid?
The IUPAC name of 2-methylbutanedioic acid (CID 10349) is 2-methylbutanedioic acid.
What is the SMILES notation for 2-methylbutanedioic acid?
The canonical SMILES for 2-methylbutanedioic acid is CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methylbutanedioic acid?
The InChIKey is WXUAQHNMJWJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methylbutanedioic acid?
2-methylbutanedioic acid has a molecular weight of 132.11 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanedioic acid is sourced from PubChem (CID 10349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).