3-oxohex-5-enoic acid

C6H8O3 — CID 22076660

IUPAC3-oxohex-5-enoic acid
SMILESC=CCC(=O)CC(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-5(7)4-6(8)9/h2H,1,3-4H2,(H,8,9)
InChIKeyKRIUXIBKTKZYHV-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.61
Rot. Bonds4

About 3-oxohex-5-enoic acid

3-oxohex-5-enoic acid (PubChem CID 22076660) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-oxohex-5-enoic acid.

Molecular Properties

Compound Name3-oxohex-5-enoic acid
PubChem CID22076660
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-oxohex-5-enoic acid
SMILESC=CCC(=O)CC(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-5(7)4-6(8)9/h2H,1,3-4H2,(H,8,9)
InChIKeyKRIUXIBKTKZYHV-UHFFFAOYSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nona-1,8-diene-4,6-dione
CID 88861984
buta-1,3-diene;propanedioic acid
CID 122461573
but-3-enoic acid;dichloromethane
CID 174886985
3-oxoundec-10-enoic acid
CID 126707830
but-3-enoic acid;sulfuric acid
CID 87373537
hydrazine;3-oxopentanedioic acid
CID 175290399
(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
carbonic acid;4-methylidenehepta-1,6-diene
CID 88505176
ethene;propanedioic acid
CID 159912302
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
hepta-1,6-dien-4-one;1H-pyrrole
CID 68802024
carbonic acid;4,5-dichloroocta-1,4,7-triene
CID 173029728

Frequently Asked Questions

What is the IUPAC name of 3-oxohex-5-enoic acid?
The IUPAC name of 3-oxohex-5-enoic acid (CID 22076660) is 3-oxohex-5-enoic acid.
What is the SMILES notation for 3-oxohex-5-enoic acid?
The canonical SMILES for 3-oxohex-5-enoic acid is C=CCC(=O)CC(=O)O.
What is the InChIKey of 3-oxohex-5-enoic acid?
The InChIKey is KRIUXIBKTKZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3-5(7)4-6(8)9/h2H,1,3-4H2,(H,8,9).
What are the key properties of 3-oxohex-5-enoic acid?
3-oxohex-5-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohex-5-enoic acid is sourced from PubChem (CID 22076660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).