[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate

C14H18O8 — CID 22505843

IUPAC[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
SMILESC=CC(=O)OCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C14H18O8/c1-4-12(17)20-7-11(22-14(19)6-10(3)16)8-21-13(18)5-9(2)15/h4,11H,1,5-8H2,2-3H3
InChIKeyKKXQNKGNFHIUKL-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.13
Rot. Bonds10

About [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate

[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate (PubChem CID 22505843) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
PubChem CID22505843
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
SMILESC=CC(=O)OCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C14H18O8/c1-4-12(17)20-7-11(22-14(19)6-10(3)16)8-21-13(18)5-9(2)15/h4,11H,1,5-8H2,2-3H3
InChIKeyKKXQNKGNFHIUKL-UHFFFAOYSA-N
XLogP0.13
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate
CID 87148652
(3-acetyloxy-2-prop-2-enoyloxypropyl) 3-[2-[bis[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]ethyl-[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]propanoate
CID 140919836
[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
CID 176786561
3-(3-hydroxy-2-prop-2-enoyloxypropoxy)-3-oxopropanoic acid
CID 176832226
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate?
The IUPAC name of [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate (CID 22505843) is [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate.
What is the SMILES notation for [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate?
The canonical SMILES for [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate is C=CC(=O)OCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate?
The InChIKey is KKXQNKGNFHIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-4-12(17)20-7-11(22-14(19)6-10(3)16)8-21-13(18)5-9(2)15/h4,11H,1,5-8H2,2-3H3.
What are the key properties of [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate?
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate has a molecular weight of 314.29 g/mol, XLogP of 0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate is sourced from PubChem (CID 22505843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).