(5-hydroxy-3,4-dioxohexyl) benzoate

C13H14O5 — CID 54048606

IUPAC(5-hydroxy-3,4-dioxohexyl) benzoate
SMILESCC(O)C(=O)C(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H14O5/c1-9(14)12(16)11(15)7-8-18-13(17)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3
InChIKeyLRHDBXQLUWXBBZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.75
Rot. Bonds6

About (5-hydroxy-3,4-dioxohexyl) benzoate

(5-hydroxy-3,4-dioxohexyl) benzoate (PubChem CID 54048606) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (5-hydroxy-3,4-dioxohexyl) benzoate.

Molecular Properties

Compound Name(5-hydroxy-3,4-dioxohexyl) benzoate
PubChem CID54048606
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(5-hydroxy-3,4-dioxohexyl) benzoate
SMILESCC(O)C(=O)C(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H14O5/c1-9(14)12(16)11(15)7-8-18-13(17)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3
InChIKeyLRHDBXQLUWXBBZ-UHFFFAOYSA-N
XLogP0.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-oxobutyl benzoate
CID 10899468
3-benzoyloxypropanoic acid
CID 21263483
14-methylpentadecyl benzoate
CID 141181298
4-bromopentyl benzoate
CID 11288720
(111C)butyl benzoate
CID 11994383
4-methoxypentyl benzoate
CID 177401647
3-benzamidobutyl benzoate
CID 151154190
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
4-methylheptyl benzoate
CID 163114376

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,4-dioxohexyl) benzoate?
The IUPAC name of (5-hydroxy-3,4-dioxohexyl) benzoate (CID 54048606) is (5-hydroxy-3,4-dioxohexyl) benzoate.
What is the SMILES notation for (5-hydroxy-3,4-dioxohexyl) benzoate?
The canonical SMILES for (5-hydroxy-3,4-dioxohexyl) benzoate is CC(O)C(=O)C(=O)CCOC(=O)c1ccccc1.
What is the InChIKey of (5-hydroxy-3,4-dioxohexyl) benzoate?
The InChIKey is LRHDBXQLUWXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(14)12(16)11(15)7-8-18-13(17)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3.
What are the key properties of (5-hydroxy-3,4-dioxohexyl) benzoate?
(5-hydroxy-3,4-dioxohexyl) benzoate has a molecular weight of 250.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,4-dioxohexyl) benzoate is sourced from PubChem (CID 54048606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).