3-methylhexanedioic acid

C7H12O4 — CID 12292

IUPAC3-methylhexanedioic acid
SMILESCC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeySYEOWUNSTUDKGM-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.96
Rot. Bonds5

About 3-methylhexanedioic acid

3-methylhexanedioic acid (PubChem CID 12292) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-methylhexanedioic acid.

Molecular Properties

Compound Name3-methylhexanedioic acid
PubChem CID12292
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-methylhexanedioic acid
SMILESCC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeySYEOWUNSTUDKGM-UHFFFAOYSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-methylhexanedioic acid?
The IUPAC name of 3-methylhexanedioic acid (CID 12292) is 3-methylhexanedioic acid.
What is the SMILES notation for 3-methylhexanedioic acid?
The canonical SMILES for 3-methylhexanedioic acid is CC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-methylhexanedioic acid?
The InChIKey is SYEOWUNSTUDKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-methylhexanedioic acid?
3-methylhexanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexanedioic acid is sourced from PubChem (CID 12292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).