methyl 2-oxohexa-4,5-dienoate

C7H8O3 — CID 164853093

IUPACmethyl 2-oxohexa-4,5-dienoate
SMILESC=C=CCC(=O)C(=O)OC
InChIInChI=1S/C7H8O3/c1-3-4-5-6(8)7(9)10-2/h4H,1,5H2,2H3
InChIKeyCVOQISDOBJFFGQ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.46
Rot. Bonds3

About methyl 2-oxohexa-4,5-dienoate

methyl 2-oxohexa-4,5-dienoate (PubChem CID 164853093) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 2-oxohexa-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2-oxohexa-4,5-dienoate
PubChem CID164853093
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namemethyl 2-oxohexa-4,5-dienoate
SMILESC=C=CCC(=O)C(=O)OC
InChIInChI=1S/C7H8O3/c1-3-4-5-6(8)7(9)10-2/h4H,1,5H2,2H3
InChIKeyCVOQISDOBJFFGQ-UHFFFAOYSA-N
XLogP0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

buta-2,3-dienyl methyl carbonate
CID 10855467
methyl 3-chloro-2-oxopropanoate
CID 12530121
dimethyl oxalate
CID 11120
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
methyl 2,4,5-trioxohexanoate
CID 59168434
dimethyl 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
3-methoxy-3-oxo(313C)prop-1-en-2-olate
CID 102061344
methyl 2-oxoundec-10-enoate
CID 163362437
dimethyl oxalate;hydrochloride
CID 172754902
methyl 2-(hydroxymethyl)penta-2,3,4-trienoate
CID 174808443
2-buta-2,3-dienylhexa-2,5-dienamide
CID 175339365

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxohexa-4,5-dienoate?
The IUPAC name of methyl 2-oxohexa-4,5-dienoate (CID 164853093) is methyl 2-oxohexa-4,5-dienoate.
What is the SMILES notation for methyl 2-oxohexa-4,5-dienoate?
The canonical SMILES for methyl 2-oxohexa-4,5-dienoate is C=C=CCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxohexa-4,5-dienoate?
The InChIKey is CVOQISDOBJFFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-4-5-6(8)7(9)10-2/h4H,1,5H2,2H3.
What are the key properties of methyl 2-oxohexa-4,5-dienoate?
methyl 2-oxohexa-4,5-dienoate has a molecular weight of 140.14 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxohexa-4,5-dienoate is sourced from PubChem (CID 164853093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).