4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid

C9H10O6 — CID 174954894

IUPAC4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
SMILESC=CC(=O)CC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C9H10O6/c1-2-6(10)5-9(14)15-8(13)4-3-7(11)12/h2H,1,3-5H2,(H,11,12)
InChIKeyPSEUCKAYNILWBD-UHFFFAOYSA-N
MW214.17 g/mol
LogP0.07
Rot. Bonds6

About 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid

4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid (PubChem CID 174954894) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
PubChem CID174954894
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
SMILESC=CC(=O)CC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C9H10O6/c1-2-6(10)5-9(14)15-8(13)4-3-7(11)12/h2H,1,3-5H2,(H,11,12)
InChIKeyPSEUCKAYNILWBD-UHFFFAOYSA-N
XLogP0.07
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
sulfanyl 3-oxopent-4-enoate
CID 151406226
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
11-oxotridec-12-enoic acid
CID 3032036
(2-fluoroacetyl) 2-fluoroacetate;prop-2-enoic acid
CID 175408800
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid
CID 174366659
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid?
The IUPAC name of 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid (CID 174954894) is 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid is C=CC(=O)CC(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid?
The InChIKey is PSEUCKAYNILWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-2-6(10)5-9(14)15-8(13)4-3-7(11)12/h2H,1,3-5H2,(H,11,12).
What are the key properties of 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid?
4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid has a molecular weight of 214.17 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid is sourced from PubChem (CID 174954894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).