(3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one

C11H14O2 — CID 6377793

IUPAC(3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\C1CC=CCC1
InChIInChI=1S/C11H14O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-2,8-9H,3-7H2/b10-8+
InChIKeyCEFLEFABXLWBLT-CSKARUKUSA-N
MW178.23 g/mol
LogP2.22
Rot. Bonds1

About (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one

(3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one (PubChem CID 6377793) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one
PubChem CID6377793
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\C1CC=CCC1
InChIInChI=1S/C11H14O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-2,8-9H,3-7H2/b10-8+
InChIKeyCEFLEFABXLWBLT-CSKARUKUSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one (CID 6377793) is (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one is O=C1OCC/C1=C\C1CC=CCC1.
What is the InChIKey of (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one?
The InChIKey is CEFLEFABXLWBLT-CSKARUKUSA-N. The full InChI is InChI=1S/C11H14O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-2,8-9H,3-7H2/b10-8+.
What are the key properties of (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one?
(3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyclohex-3-en-1-ylmethylidene)oxolan-2-one is sourced from PubChem (CID 6377793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).