(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one

C11H14O3 — CID 11446867

IUPAC(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\CCC(=O)C1CC1
InChIInChI=1S/C11H14O3/c12-10(8-4-5-8)3-1-2-9-6-7-14-11(9)13/h2,8H,1,3-7H2/b9-2+
InChIKeyLRHCHSRRXZACII-XNWCZRBMSA-N
MW194.23 g/mol
LogP1.62
Rot. Bonds4

About (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one

(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one (PubChem CID 11446867) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one
PubChem CID11446867
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\CCC(=O)C1CC1
InChIInChI=1S/C11H14O3/c12-10(8-4-5-8)3-1-2-9-6-7-14-11(9)13/h2,8H,1,3-7H2/b9-2+
InChIKeyLRHCHSRRXZACII-XNWCZRBMSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one (CID 11446867) is (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one is O=C1OCC/C1=C\CCC(=O)C1CC1.
What is the InChIKey of (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one?
The InChIKey is LRHCHSRRXZACII-XNWCZRBMSA-N. The full InChI is InChI=1S/C11H14O3/c12-10(8-4-5-8)3-1-2-9-6-7-14-11(9)13/h2,8H,1,3-7H2/b9-2+.
What are the key properties of (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one?
(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one is sourced from PubChem (CID 11446867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).