prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate

C10H10O4 — CID 90905930

IUPACprop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
SMILESC=CC(=O)C=C(C)C(=O)OC(=O)C=C
InChIInChI=1S/C10H10O4/c1-4-8(11)6-7(3)10(13)14-9(12)5-2/h4-6H,1-2H2,3H3
InChIKeyJNJNUTIFMMYKRK-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.94
Rot. Bonds4

About prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate

prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate (PubChem CID 90905930) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
PubChem CID90905930
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Nameprop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
SMILESC=CC(=O)C=C(C)C(=O)OC(=O)C=C
InChIInChI=1S/C10H10O4/c1-4-8(11)6-7(3)10(13)14-9(12)5-2/h4-6H,1-2H2,3H3
InChIKeyJNJNUTIFMMYKRK-UHFFFAOYSA-N
XLogP0.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 175698195
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CID 174472902
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87894319
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
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[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate?
The IUPAC name of prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate (CID 90905930) is prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate.
What is the SMILES notation for prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate?
The canonical SMILES for prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate is C=CC(=O)C=C(C)C(=O)OC(=O)C=C.
What is the InChIKey of prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate?
The InChIKey is JNJNUTIFMMYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-4-8(11)6-7(3)10(13)14-9(12)5-2/h4-6H,1-2H2,3H3.
What are the key properties of prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate?
prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate has a molecular weight of 194.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 90905930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).