3,3-dimethyl-5-oxohexanoic acid

C8H14O3 — CID 11332610

IUPAC3,3-dimethyl-5-oxohexanoic acid
SMILESCC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C8H14O3/c1-6(9)4-8(2,3)5-7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeySLBXWQKHHZUDAY-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.47
Rot. Bonds4

About 3,3-dimethyl-5-oxohexanoic acid

3,3-dimethyl-5-oxohexanoic acid (PubChem CID 11332610) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxohexanoic acid
PubChem CID11332610
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3,3-dimethyl-5-oxohexanoic acid
SMILESCC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C8H14O3/c1-6(9)4-8(2,3)5-7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeySLBXWQKHHZUDAY-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
4-amino-3,3-dimethylbutanoic acid
CID 910834
3,3-dimethyl-5-methylideneheptanoic acid
CID 81004122
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
manganese;3,3,5,5-tetramethylhexanoic acid
CID 139596893
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
4,4-dimethylundecane-2,6,10-trione
CID 101186067
3,3,5,5-tetramethyloctane-2,7-dione
CID 88565088
5-methoxy-4,4-dimethylpentan-2-one
CID 54387019
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxohexanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxohexanoic acid (CID 11332610) is 3,3-dimethyl-5-oxohexanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxohexanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxohexanoic acid is CC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxohexanoic acid?
The InChIKey is SLBXWQKHHZUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)4-8(2,3)5-7(10)11/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 3,3-dimethyl-5-oxohexanoic acid?
3,3-dimethyl-5-oxohexanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxohexanoic acid is sourced from PubChem (CID 11332610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).