2,2-dimethylpentanedioic acid

C7H12O4 — CID 12681

IUPAC2,2-dimethylpentanedioic acid
SMILESCC(C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyBTUDGPVTCYNYLK-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.96
Rot. Bonds4

About 2,2-dimethylpentanedioic acid

2,2-dimethylpentanedioic acid (PubChem CID 12681) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2,2-dimethylpentanedioic acid.

Molecular Properties

Compound Name2,2-dimethylpentanedioic acid
PubChem CID12681
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2,2-dimethylpentanedioic acid
SMILESCC(C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyBTUDGPVTCYNYLK-UHFFFAOYSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylglutaric Acid
CID 12046
3-Methylglutaric acid
CID 12284
2,2-Dimethylpentanoic acid
CID 14455
3,3-Dimethylglutaric acid
CID 20984
2-Methylglutaric acid, (+)-
CID 3246694
4,4-Dimethylpentanoic acid
CID 14237
2,4-Dimethylglutaric acid
CID 97870
3-Ethyl-3-methylglutaric acid
CID 79290
2,3-Dimethylglutaric acid
CID 252480
3-Isopropylglutaric acid
CID 77824
3,3-Dimethylpentanedioate;hydron
CID 20473996
2-Methyl-1,2,3-propanetricarboxylic acid
CID 74119

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentanedioic acid?
The IUPAC name of 2,2-dimethylpentanedioic acid (CID 12681) is 2,2-dimethylpentanedioic acid.
What is the SMILES notation for 2,2-dimethylpentanedioic acid?
The canonical SMILES for 2,2-dimethylpentanedioic acid is CC(C)(CCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethylpentanedioic acid?
The InChIKey is BTUDGPVTCYNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2,2-dimethylpentanedioic acid?
2,2-dimethylpentanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentanedioic acid is sourced from PubChem (CID 12681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).