4,4-dimethyl-5-oxoheptanoic acid

C9H16O3 — CID 545902

IUPAC4,4-dimethyl-5-oxoheptanoic acid
SMILESCCC(=O)C(C)(C)CCC(=O)O
InChIInChI=1S/C9H16O3/c1-4-7(10)9(2,3)6-5-8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyBHAZYQIOLKOFBQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds5

About 4,4-dimethyl-5-oxoheptanoic acid

4,4-dimethyl-5-oxoheptanoic acid (PubChem CID 545902) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4,4-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-5-oxoheptanoic acid
PubChem CID545902
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4,4-dimethyl-5-oxoheptanoic acid
SMILESCCC(=O)C(C)(C)CCC(=O)O
InChIInChI=1S/C9H16O3/c1-4-7(10)9(2,3)6-5-8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyBHAZYQIOLKOFBQ-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-oxoheptanoic acid?
The IUPAC name of 4,4-dimethyl-5-oxoheptanoic acid (CID 545902) is 4,4-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for 4,4-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for 4,4-dimethyl-5-oxoheptanoic acid is CCC(=O)C(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-5-oxoheptanoic acid?
The InChIKey is BHAZYQIOLKOFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7(10)9(2,3)6-5-8(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 4,4-dimethyl-5-oxoheptanoic acid?
4,4-dimethyl-5-oxoheptanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 545902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).