2,2-dimethyl-7-oxoheptanoic acid

C9H16O3 — CID 150937186

IUPAC2,2-dimethyl-7-oxoheptanoic acid
SMILESCC(C)(CCCCC=O)C(=O)O
InChIInChI=1S/C9H16O3/c1-9(2,8(11)12)6-4-3-5-7-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyLHGUOYXZCNOBFO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds6

About 2,2-dimethyl-7-oxoheptanoic acid

2,2-dimethyl-7-oxoheptanoic acid (PubChem CID 150937186) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-oxoheptanoic acid
PubChem CID150937186
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-7-oxoheptanoic acid
SMILESCC(C)(CCCCC=O)C(=O)O
InChIInChI=1S/C9H16O3/c1-9(2,8(11)12)6-4-3-5-7-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyLHGUOYXZCNOBFO-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyldocosanoic acid
CID 23471202
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
8-chloro-2,2-dimethyloctanoic acid
CID 88681870
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
2,2-dimethyloctanedial
CID 101002549
2,2-dimethyl-6-oxoheptanoic acid
CID 3083567
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-oxoheptanoic acid?
The IUPAC name of 2,2-dimethyl-7-oxoheptanoic acid (CID 150937186) is 2,2-dimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 2,2-dimethyl-7-oxoheptanoic acid?
The canonical SMILES for 2,2-dimethyl-7-oxoheptanoic acid is CC(C)(CCCCC=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-7-oxoheptanoic acid?
The InChIKey is LHGUOYXZCNOBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,8(11)12)6-4-3-5-7-10/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-7-oxoheptanoic acid?
2,2-dimethyl-7-oxoheptanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 150937186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).