[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate

C14H20O6 — CID 88727868

IUPAC[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
SMILESC=CCOCC(COC(=O)C(=C)C)OC(=O)CC(C)=O
InChIInChI=1S/C14H20O6/c1-5-6-18-8-12(9-19-14(17)10(2)3)20-13(16)7-11(4)15/h5,12H,1-2,6-9H2,3-4H3
InChIKeyWSMMTVJWHFSVHR-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.20
Rot. Bonds10

About [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate

[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate (PubChem CID 88727868) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
PubChem CID88727868
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
SMILESC=CCOCC(COC(=O)C(=C)C)OC(=O)CC(C)=O
InChIInChI=1S/C14H20O6/c1-5-6-18-8-12(9-19-14(17)10(2)3)20-13(16)7-11(4)15/h5,12H,1-2,6-9H2,3-4H3
InChIKeyWSMMTVJWHFSVHR-UHFFFAOYSA-N
XLogP1.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
CID 176786561
(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 87261802
1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate
CID 18338408
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
2-ethenoxybutyl 2-methylprop-2-enoate
CID 87422864
4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid
CID 132609094
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate?
The IUPAC name of [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate (CID 88727868) is [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate.
What is the SMILES notation for [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate?
The canonical SMILES for [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate is C=CCOCC(COC(=O)C(=C)C)OC(=O)CC(C)=O.
What is the InChIKey of [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate?
The InChIKey is WSMMTVJWHFSVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-6-18-8-12(9-19-14(17)10(2)3)20-13(16)7-11(4)15/h5,12H,1-2,6-9H2,3-4H3.
What are the key properties of [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate?
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate has a molecular weight of 284.31 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate is sourced from PubChem (CID 88727868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).