2-prop-2-enoyloxypropyl 3-oxobutanoate

C10H14O5 — CID 58995557

IUPAC2-prop-2-enoyloxypropyl 3-oxobutanoate
SMILESC=CC(=O)OC(C)COC(=O)CC(C)=O
InChIInChI=1S/C10H14O5/c1-4-9(12)15-8(3)6-14-10(13)5-7(2)11/h4,8H,1,5-6H2,2-3H3
InChIKeyNCDLTBUQOIPZMC-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.63
Rot. Bonds6

About 2-prop-2-enoyloxypropyl 3-oxobutanoate

2-prop-2-enoyloxypropyl 3-oxobutanoate (PubChem CID 58995557) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-prop-2-enoyloxypropyl 3-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxypropyl 3-oxobutanoate
PubChem CID58995557
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-prop-2-enoyloxypropyl 3-oxobutanoate
SMILESC=CC(=O)OC(C)COC(=O)CC(C)=O
InChIInChI=1S/C10H14O5/c1-4-9(12)15-8(3)6-14-10(13)5-7(2)11/h4,8H,1,5-6H2,2-3H3
InChIKeyNCDLTBUQOIPZMC-UHFFFAOYSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxypropyl 3-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxypropyl 3-oxobutanoate (CID 58995557) is 2-prop-2-enoyloxypropyl 3-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxypropyl 3-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxypropyl 3-oxobutanoate is C=CC(=O)OC(C)COC(=O)CC(C)=O.
What is the InChIKey of 2-prop-2-enoyloxypropyl 3-oxobutanoate?
The InChIKey is NCDLTBUQOIPZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-9(12)15-8(3)6-14-10(13)5-7(2)11/h4,8H,1,5-6H2,2-3H3.
What are the key properties of 2-prop-2-enoyloxypropyl 3-oxobutanoate?
2-prop-2-enoyloxypropyl 3-oxobutanoate has a molecular weight of 214.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxypropyl 3-oxobutanoate is sourced from PubChem (CID 58995557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).