(3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one

C10H14O2 — CID 72771113

IUPAC(3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one
SMILESC=C(C)C1CC/C(=C\C)C(=O)O1
InChIInChI=1S/C10H14O2/c1-4-8-5-6-9(7(2)3)12-10(8)11/h4,9H,2,5-6H2,1,3H3/b8-4+
InChIKeyMRKMZGKXEMJSBS-XBXARRHUSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds1

About (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one

(3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one (PubChem CID 72771113) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one
PubChem CID72771113
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one
SMILESC=C(C)C1CC/C(=C\C)C(=O)O1
InChIInChI=1S/C10H14O2/c1-4-8-5-6-9(7(2)3)12-10(8)11/h4,9H,2,5-6H2,1,3H3/b8-4+
InChIKeyMRKMZGKXEMJSBS-XBXARRHUSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.21
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-ethylidene-6-prop-1-en-2-yloxan-2-one?
The IUPAC name of (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one (CID 72771113) is (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one.
What is the SMILES notation for (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one?
The canonical SMILES for (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one is C=C(C)C1CC/C(=C\C)C(=O)O1.
What is the InChIKey of (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one?
The InChIKey is MRKMZGKXEMJSBS-XBXARRHUSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-8-5-6-9(7(2)3)12-10(8)11/h4,9H,2,5-6H2,1,3H3/b8-4+.
What are the key properties of (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one?
(3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-6-prop-1-en-2-yloxan-2-one is sourced from PubChem (CID 72771113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).