4-acetyl-5,5-dimethylhexanoic acid

C10H18O3 — CID 163730039

IUPAC4-acetyl-5,5-dimethylhexanoic acid
SMILESCC(=O)C(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-7(11)8(10(2,3)4)5-6-9(12)13/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyWQANHSCMEHETEX-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.10
Rot. Bonds4

About 4-acetyl-5,5-dimethylhexanoic acid

4-acetyl-5,5-dimethylhexanoic acid (PubChem CID 163730039) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-acetyl-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name4-acetyl-5,5-dimethylhexanoic acid
PubChem CID163730039
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-acetyl-5,5-dimethylhexanoic acid
SMILESCC(=O)C(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-7(11)8(10(2,3)4)5-6-9(12)13/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyWQANHSCMEHETEX-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylpentane-1,3,5-tricarboxylic acid
CID 2802949
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
2-tert-butylicosanedioic acid
CID 138542827
4,7,10-trihydroxytridecanedioic acid
CID 174508120
4,5,5-trifluorohexanoic acid
CID 174703324
12-acetyloctadecanoic acid
CID 23455085
3-tert-butyl-2,2-diethylhexanedioic acid
CID 175491326
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
4-hydrazinyl-5-oxohexanoic acid
CID 88944319
5-acetyl-6-oxoheptanoic acid
CID 21079454
4-fluoro-5-methylhexanoic acid
CID 83855194

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5,5-dimethylhexanoic acid?
The IUPAC name of 4-acetyl-5,5-dimethylhexanoic acid (CID 163730039) is 4-acetyl-5,5-dimethylhexanoic acid.
What is the SMILES notation for 4-acetyl-5,5-dimethylhexanoic acid?
The canonical SMILES for 4-acetyl-5,5-dimethylhexanoic acid is CC(=O)C(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-acetyl-5,5-dimethylhexanoic acid?
The InChIKey is WQANHSCMEHETEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(11)8(10(2,3)4)5-6-9(12)13/h8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 4-acetyl-5,5-dimethylhexanoic acid?
4-acetyl-5,5-dimethylhexanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5,5-dimethylhexanoic acid is sourced from PubChem (CID 163730039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).