3-oxo-2,2-di(propan-2-yl)hexanoic acid

C12H22O3 — CID 173314036

IUPAC3-oxo-2,2-di(propan-2-yl)hexanoic acid
SMILESCCCC(=O)C(C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C12H22O3/c1-6-7-10(13)12(8(2)3,9(4)5)11(14)15/h8-9H,6-7H2,1-5H3,(H,14,15)
InChIKeyXCNOXHAESZMAIA-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.74
Rot. Bonds6

About 3-oxo-2,2-di(propan-2-yl)hexanoic acid

3-oxo-2,2-di(propan-2-yl)hexanoic acid (PubChem CID 173314036) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-oxo-2,2-di(propan-2-yl)hexanoic acid.

Molecular Properties

Compound Name3-oxo-2,2-di(propan-2-yl)hexanoic acid
PubChem CID173314036
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-oxo-2,2-di(propan-2-yl)hexanoic acid
SMILESCCCC(=O)C(C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C12H22O3/c1-6-7-10(13)12(8(2)3,9(4)5)11(14)15/h8-9H,6-7H2,1-5H3,(H,14,15)
InChIKeyXCNOXHAESZMAIA-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid
CID 141195084
2,2,3-trimethyl-3-propan-2-ylheptan-4-one
CID 170848971
5-hydroxy-5-propan-2-yloctan-4-one
CID 121217425
5-methyl-5-propan-2-yloctan-4-one
CID 123521732
butanoic acid;2-methylpropanoic acid
CID 87150327
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
2,3-dimethyl-3-propoxyheptan-4-one
CID 83225943
4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid
CID 174261681
azane;butanoic acid
CID 173280540
azane;butanoic acid
CID 175057491
1,1,1-trichloropentan-2-one
CID 87815684

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,2-di(propan-2-yl)hexanoic acid?
The IUPAC name of 3-oxo-2,2-di(propan-2-yl)hexanoic acid (CID 173314036) is 3-oxo-2,2-di(propan-2-yl)hexanoic acid.
What is the SMILES notation for 3-oxo-2,2-di(propan-2-yl)hexanoic acid?
The canonical SMILES for 3-oxo-2,2-di(propan-2-yl)hexanoic acid is CCCC(=O)C(C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of 3-oxo-2,2-di(propan-2-yl)hexanoic acid?
The InChIKey is XCNOXHAESZMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-10(13)12(8(2)3,9(4)5)11(14)15/h8-9H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 3-oxo-2,2-di(propan-2-yl)hexanoic acid?
3-oxo-2,2-di(propan-2-yl)hexanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,2-di(propan-2-yl)hexanoic acid is sourced from PubChem (CID 173314036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).