2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid

C11H20O3 — CID 58961056

IUPAC2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-11(7-2,9(13)14)8(12)10(3,4)5/h6-7H2,1-5H3,(H,13,14)
InChIKeyYBTZHKUSDSMIFZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.49
Rot. Bonds4

About 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid

2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid (PubChem CID 58961056) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid
PubChem CID58961056
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-11(7-2,9(13)14)8(12)10(3,4)5/h6-7H2,1-5H3,(H,13,14)
InChIKeyYBTZHKUSDSMIFZ-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.49
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

magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
2,2-dimethylpropanoic acid
CID 87781698
1-methylpentane-1,3,3-tricarboxylic acid
CID 23423170
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
2,2-dimethylbutanoic acid;methane
CID 159782886
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
CID 116747534
3,3,5,5-tetramethylheptan-4-one
CID 18520351
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid?
The IUPAC name of 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid (CID 58961056) is 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid.
What is the SMILES notation for 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid?
The canonical SMILES for 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid is CCC(CC)(C(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid?
The InChIKey is YBTZHKUSDSMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-11(7-2,9(13)14)8(12)10(3,4)5/h6-7H2,1-5H3,(H,13,14).
What are the key properties of 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid?
2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid is sourced from PubChem (CID 58961056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).