3,3-dimethylpentanedioic acid

C7H12O4 — CID 20984

IUPAC3,3-dimethylpentanedioic acid
SMILESCC(C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyDUHQIGLHYXLKAE-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.96
Rot. Bonds4

About 3,3-dimethylpentanedioic acid

3,3-dimethylpentanedioic acid (PubChem CID 20984) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3,3-dimethylpentanedioic acid.

Molecular Properties

Compound Name3,3-dimethylpentanedioic acid
PubChem CID20984
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3,3-dimethylpentanedioic acid
SMILESCC(C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyDUHQIGLHYXLKAE-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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentanedioic acid?
The IUPAC name of 3,3-dimethylpentanedioic acid (CID 20984) is 3,3-dimethylpentanedioic acid.
What is the SMILES notation for 3,3-dimethylpentanedioic acid?
The canonical SMILES for 3,3-dimethylpentanedioic acid is CC(C)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3-dimethylpentanedioic acid?
The InChIKey is DUHQIGLHYXLKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 3,3-dimethylpentanedioic acid?
3,3-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 3,3-dimethylpentanedioic acid is sourced from PubChem (CID 20984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).