(E)-7,7-diethoxyhept-2-en-5-yn-4-one

C11H16O3 — CID 134857691

IUPAC(E)-7,7-diethoxyhept-2-en-5-yn-4-one
SMILESC/C=C/C(=O)C#CC(OCC)OCC
InChIInChI=1S/C11H16O3/c1-4-7-10(12)8-9-11(13-5-2)14-6-3/h4,7,11H,5-6H2,1-3H3/b7-4+
InChIKeyVEXJOWYDBPPENC-QPJJXVBHSA-N
MW196.25 g/mol
LogP1.53
Rot. Bonds5

About (E)-7,7-diethoxyhept-2-en-5-yn-4-one

(E)-7,7-diethoxyhept-2-en-5-yn-4-one (PubChem CID 134857691) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (E)-7,7-diethoxyhept-2-en-5-yn-4-one.

Molecular Properties

Compound Name(E)-7,7-diethoxyhept-2-en-5-yn-4-one
PubChem CID134857691
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(E)-7,7-diethoxyhept-2-en-5-yn-4-one
SMILESC/C=C/C(=O)C#CC(OCC)OCC
InChIInChI=1S/C11H16O3/c1-4-7-10(12)8-9-11(13-5-2)14-6-3/h4,7,11H,5-6H2,1-3H3/b7-4+
InChIKeyVEXJOWYDBPPENC-QPJJXVBHSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7,7-diethoxyhept-2-en-5-yn-4-one?
The IUPAC name of (E)-7,7-diethoxyhept-2-en-5-yn-4-one (CID 134857691) is (E)-7,7-diethoxyhept-2-en-5-yn-4-one.
What is the SMILES notation for (E)-7,7-diethoxyhept-2-en-5-yn-4-one?
The canonical SMILES for (E)-7,7-diethoxyhept-2-en-5-yn-4-one is C/C=C/C(=O)C#CC(OCC)OCC.
What is the InChIKey of (E)-7,7-diethoxyhept-2-en-5-yn-4-one?
The InChIKey is VEXJOWYDBPPENC-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7-10(12)8-9-11(13-5-2)14-6-3/h4,7,11H,5-6H2,1-3H3/b7-4+.
What are the key properties of (E)-7,7-diethoxyhept-2-en-5-yn-4-one?
(E)-7,7-diethoxyhept-2-en-5-yn-4-one has a molecular weight of 196.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-diethoxyhept-2-en-5-yn-4-one is sourced from PubChem (CID 134857691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).