5-acetyl-6-oxoheptanoic acid

C9H14O4 — CID 21079454

IUPAC5-acetyl-6-oxoheptanoic acid
SMILESCC(=O)C(CCCC(=O)O)C(C)=O
InChIInChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-3-5-9(12)13/h8H,3-5H2,1-2H3,(H,12,13)
InChIKeyRKLJMZJPOFUMRB-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.04
Rot. Bonds6

About 5-acetyl-6-oxoheptanoic acid

5-acetyl-6-oxoheptanoic acid (PubChem CID 21079454) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-acetyl-6-oxoheptanoic acid.

Molecular Properties

Compound Name5-acetyl-6-oxoheptanoic acid
PubChem CID21079454
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-acetyl-6-oxoheptanoic acid
SMILESCC(=O)C(CCCC(=O)O)C(C)=O
InChIInChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-3-5-9(12)13/h8H,3-5H2,1-2H3,(H,12,13)
InChIKeyRKLJMZJPOFUMRB-UHFFFAOYSA-N
XLogP1.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexanedioic acid;propan-2-one
CID 158520683
6-methyl-7-oxooctanoic acid
CID 71756573
5,5-dihydroxypentanoic acid
CID 57194054
5-chlorohexanoic acid
CID 18541668
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
5-hydroxy-6-methylhept-6-enoic acid
CID 22417308
5,5-dibromopentanoic acid
CID 54289064
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
6,7-diaminononanoic acid
CID 22628832
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
(5R)-5-acetyloxyhexanoic acid
CID 87649956
2-acetyl-6-hydroxyhexanoic acid
CID 59350415

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-oxoheptanoic acid?
The IUPAC name of 5-acetyl-6-oxoheptanoic acid (CID 21079454) is 5-acetyl-6-oxoheptanoic acid.
What is the SMILES notation for 5-acetyl-6-oxoheptanoic acid?
The canonical SMILES for 5-acetyl-6-oxoheptanoic acid is CC(=O)C(CCCC(=O)O)C(C)=O.
What is the InChIKey of 5-acetyl-6-oxoheptanoic acid?
The InChIKey is RKLJMZJPOFUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-3-5-9(12)13/h8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-acetyl-6-oxoheptanoic acid?
5-acetyl-6-oxoheptanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-oxoheptanoic acid is sourced from PubChem (CID 21079454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).