2,2-dimethyl-6-oxoheptanoic acid

C9H16O3 — CID 3083567

IUPAC2,2-dimethyl-6-oxoheptanoic acid
SMILESCC(=O)CCCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-7(10)5-4-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyKDCDRDLFMIISIA-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds5

About 2,2-dimethyl-6-oxoheptanoic acid

2,2-dimethyl-6-oxoheptanoic acid (PubChem CID 3083567) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxoheptanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-oxoheptanoic acid
PubChem CID3083567
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-6-oxoheptanoic acid
SMILESCC(=O)CCCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-7(10)5-4-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyKDCDRDLFMIISIA-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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Related Compounds

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2,2-dimethylhexanoic acid;hydrochloride
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18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
8-chloro-2,2-dimethyloctanoic acid
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CID 19021221

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxoheptanoic acid?
The IUPAC name of 2,2-dimethyl-6-oxoheptanoic acid (CID 3083567) is 2,2-dimethyl-6-oxoheptanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-oxoheptanoic acid?
The canonical SMILES for 2,2-dimethyl-6-oxoheptanoic acid is CC(=O)CCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-oxoheptanoic acid?
The InChIKey is KDCDRDLFMIISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)5-4-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 2,2-dimethyl-6-oxoheptanoic acid?
2,2-dimethyl-6-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 2,2-dimethyl-6-oxoheptanoic acid is sourced from PubChem (CID 3083567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).