3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid

C9H14O5 — CID 140550098

IUPAC3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid
SMILESCCC(C(=O)CCCO)C(=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-2-6(8(12)9(13)14)7(11)4-3-5-10/h6,10H,2-5H2,1H3,(H,13,14)
InChIKeyLCSMGSGSDAAJRS-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.01
Rot. Bonds7

About 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid

3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid (PubChem CID 140550098) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid.

Molecular Properties

Compound Name3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid
PubChem CID140550098
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid
SMILESCCC(C(=O)CCCO)C(=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-2-6(8(12)9(13)14)7(11)4-3-5-10/h6,10H,2-5H2,1H3,(H,13,14)
InChIKeyLCSMGSGSDAAJRS-UHFFFAOYSA-N
XLogP0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-oxoicosanoic acid
CID 57213641
3-ethyl-6-(4-fluorophenyl)-2,4-dioxohexanoic acid
CID 172820169
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
CID 170087323
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione
CID 87067960
5-hydroxy-2-oxopentanoic acid
CID 23572080
2-(3-hydroxypropyl)pent-2-enoic acid
CID 88785343
butanoic acid;2-ethyl-3-oxohexanoic acid
CID 175007474
1,5-dihydroxyhexacosan-4-one
CID 141328006

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid?
The IUPAC name of 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid (CID 140550098) is 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid.
What is the SMILES notation for 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid?
The canonical SMILES for 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid is CCC(C(=O)CCCO)C(=O)C(=O)O.
What is the InChIKey of 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid?
The InChIKey is LCSMGSGSDAAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-6(8(12)9(13)14)7(11)4-3-5-10/h6,10H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid?
3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid is sourced from PubChem (CID 140550098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).