1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate

C10H12O5 — CID 87148652

IUPAC1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate
SMILESC=CC(=O)OC(C=C)OC(=O)CC(C)=O
InChIInChI=1S/C10H12O5/c1-4-8(12)14-10(5-2)15-9(13)6-7(3)11/h4-5,10H,1-2,6H2,3H3
InChIKeyRTEWJDVXRJCCFF-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.75
Rot. Bonds6

About 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate

1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate (PubChem CID 87148652) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate
PubChem CID87148652
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate
SMILESC=CC(=O)OC(C=C)OC(=O)CC(C)=O
InChIInChI=1S/C10H12O5/c1-4-8(12)14-10(5-2)15-9(13)6-7(3)11/h4-5,10H,1-2,6H2,3H3
InChIKeyRTEWJDVXRJCCFF-UHFFFAOYSA-N
XLogP0.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(E)-but-2-enoyl]oxyprop-2-enyl 3-oxobutanoate
CID 87440627
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
3,5-dioxohexan-2-yl prop-2-enoate
CID 20532556
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
CID 158860628
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
1-silylethyl 3-oxobutanoate
CID 175146910
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate?
The IUPAC name of 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate (CID 87148652) is 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate?
The canonical SMILES for 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate is C=CC(=O)OC(C=C)OC(=O)CC(C)=O.
What is the InChIKey of 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate?
The InChIKey is RTEWJDVXRJCCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-8(12)14-10(5-2)15-9(13)6-7(3)11/h4-5,10H,1-2,6H2,3H3.
What are the key properties of 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate?
1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate has a molecular weight of 212.20 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 87148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).