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

C14H20O7 — CID 53471822

IUPAC[2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate
SMILESC=CCOCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C14H20O7/c1-4-5-19-8-12(21-14(18)7-11(3)16)9-20-13(17)6-10(2)15/h4,12H,1,5-9H2,2-3H3
InChIKeyOIXNSZFKABMIDN-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.60
Rot. Bonds11

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

[2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate (PubChem CID 53471822) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate
PubChem CID53471822
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate
SMILESC=CCOCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C14H20O7/c1-4-5-19-8-12(21-14(18)7-11(3)16)9-20-13(17)6-10(2)15/h4,12H,1,5-9H2,2-3H3
InChIKeyOIXNSZFKABMIDN-UHFFFAOYSA-N
XLogP0.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate?
The IUPAC name of [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate (CID 53471822) is [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate.
What is the SMILES notation for [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate?
The canonical SMILES for [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate is C=CCOCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate?
The InChIKey is OIXNSZFKABMIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-4-5-19-8-12(21-14(18)7-11(3)16)9-20-13(17)6-10(2)15/h4,12H,1,5-9H2,2-3H3.
What are the key properties of [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate?
[2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate has a molecular weight of 300.31 g/mol, XLogP of 0.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate is sourced from PubChem (CID 53471822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).