4,5-dioxo-5-propanoyloxypentanoic acid

C8H10O6 — CID 87506049

IUPAC4,5-dioxo-5-propanoyloxypentanoic acid
SMILESCCC(=O)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C8H10O6/c1-2-7(12)14-8(13)5(9)3-4-6(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyHVCONJGHKZILFV-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.10
Rot. Bonds5

About 4,5-dioxo-5-propanoyloxypentanoic acid

4,5-dioxo-5-propanoyloxypentanoic acid (PubChem CID 87506049) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 4,5-dioxo-5-propanoyloxypentanoic acid.

Molecular Properties

Compound Name4,5-dioxo-5-propanoyloxypentanoic acid
PubChem CID87506049
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name4,5-dioxo-5-propanoyloxypentanoic acid
SMILESCCC(=O)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C8H10O6/c1-2-7(12)14-8(13)5(9)3-4-6(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyHVCONJGHKZILFV-UHFFFAOYSA-N
XLogP-0.10
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxopentanedioic acid;propanoic acid
CID 159621051
acetic acid;propanoyl 2-oxopropanoate
CID 87154355
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
propanoyl (113C)propanoate
CID 91179573
dipropanoyl butanedioate
CID 146216618
butane;butanedioic acid
CID 158477539
5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid
CID 123528312
acetyl propanoate;cobalt
CID 88660334
6-methyl-4,5-dioxoheptanoic acid
CID 13213549
4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
CID 146231604
azane;butanedioic acid;ethanol
CID 87975822
butanedioic acid;2-oxopentanedioic acid
CID 87572846

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxo-5-propanoyloxypentanoic acid?
The IUPAC name of 4,5-dioxo-5-propanoyloxypentanoic acid (CID 87506049) is 4,5-dioxo-5-propanoyloxypentanoic acid.
What is the SMILES notation for 4,5-dioxo-5-propanoyloxypentanoic acid?
The canonical SMILES for 4,5-dioxo-5-propanoyloxypentanoic acid is CCC(=O)OC(=O)C(=O)CCC(=O)O.
What is the InChIKey of 4,5-dioxo-5-propanoyloxypentanoic acid?
The InChIKey is HVCONJGHKZILFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-2-7(12)14-8(13)5(9)3-4-6(10)11/h2-4H2,1H3,(H,10,11).
What are the key properties of 4,5-dioxo-5-propanoyloxypentanoic acid?
4,5-dioxo-5-propanoyloxypentanoic acid has a molecular weight of 202.16 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxo-5-propanoyloxypentanoic acid is sourced from PubChem (CID 87506049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).