propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate

C11H16O4 — CID 11031148

IUPACpropan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate
SMILESC=CCC1(C(=O)OC(C)C)OCCC1=O
InChIInChI=1S/C11H16O4/c1-4-6-11(9(12)5-7-14-11)10(13)15-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyVVXPVIVOULVFDQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.24
Rot. Bonds4

About propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate

propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate (PubChem CID 11031148) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate
PubChem CID11031148
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namepropan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate
SMILESC=CCC1(C(=O)OC(C)C)OCCC1=O
InChIInChI=1S/C11H16O4/c1-4-6-11(9(12)5-7-14-11)10(13)15-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyVVXPVIVOULVFDQ-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate?
The IUPAC name of propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate (CID 11031148) is propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate is C=CCC1(C(=O)OC(C)C)OCCC1=O.
What is the InChIKey of propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate?
The InChIKey is VVXPVIVOULVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-6-11(9(12)5-7-14-11)10(13)15-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate?
propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate is sourced from PubChem (CID 11031148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).