5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid

C14H24O6 — CID 155009970

IUPAC5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid
SMILESCC(COC(=O)C(=O)CCC(=O)O)CC(C)C(C)(C)O
InChIInChI=1S/C14H24O6/c1-9(7-10(2)14(3,4)19)8-20-13(18)11(15)5-6-12(16)17/h9-10,19H,5-8H2,1-4H3,(H,16,17)
InChIKeyLKAKXNZVPJFRLQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.40
Rot. Bonds9

About 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid

5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid (PubChem CID 155009970) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid
PubChem CID155009970
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid
SMILESCC(COC(=O)C(=O)CCC(=O)O)CC(C)C(C)(C)O
InChIInChI=1S/C14H24O6/c1-9(7-10(2)14(3,4)19)8-20-13(18)11(15)5-6-12(16)17/h9-10,19H,5-8H2,1-4H3,(H,16,17)
InChIKeyLKAKXNZVPJFRLQ-UHFFFAOYSA-N
XLogP1.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4,5-dioxoheptanoic acid
CID 13213549
5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
CID 167276105
4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid
CID 170672399
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
CID 146231604
2,3,5-trimethyloctan-2-ol
CID 123479971
ethyl 6,6-dimethyl-2,5-dioxoheptanoate
CID 159710088
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol
CID 175557981
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
4,5-dioxo-5-propanoyloxypentanoic acid
CID 87506049

Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid?
The IUPAC name of 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid (CID 155009970) is 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid.
What is the SMILES notation for 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid?
The canonical SMILES for 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid is CC(COC(=O)C(=O)CCC(=O)O)CC(C)C(C)(C)O.
What is the InChIKey of 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid?
The InChIKey is LKAKXNZVPJFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-9(7-10(2)14(3,4)19)8-20-13(18)11(15)5-6-12(16)17/h9-10,19H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid?
5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid is sourced from PubChem (CID 155009970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).