7,7-diethoxy-2-methylhept-2-en-5-yn-4-one

C12H18O3 — CID 102266398

IUPAC7,7-diethoxy-2-methylhept-2-en-5-yn-4-one
SMILESCCOC(C#CC(=O)C=C(C)C)OCC
InChIInChI=1S/C12H18O3/c1-5-14-12(15-6-2)8-7-11(13)9-10(3)4/h9,12H,5-6H2,1-4H3
InChIKeyNHABYHDUZQECNP-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.92
Rot. Bonds5

About 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one

7,7-diethoxy-2-methylhept-2-en-5-yn-4-one (PubChem CID 102266398) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one.

Molecular Properties

Compound Name7,7-diethoxy-2-methylhept-2-en-5-yn-4-one
PubChem CID102266398
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7,7-diethoxy-2-methylhept-2-en-5-yn-4-one
SMILESCCOC(C#CC(=O)C=C(C)C)OCC
InChIInChI=1S/C12H18O3/c1-5-14-12(15-6-2)8-7-11(13)9-10(3)4/h9,12H,5-6H2,1-4H3
InChIKeyNHABYHDUZQECNP-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.92
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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Related Compounds

(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one
CID 134836181
(6E)-9,9-diethoxy-2,6-dimethylnona-2,6-dien-4-yne
CID 134854538
(E)-7,7-diethoxyhept-2-en-5-yn-4-one
CID 134857691
(E)-6,6-diethoxy-4-methylhex-3-en-2-one
CID 134868169
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
1,1-Diethoxy-4-methyl-3-penten-2-one
CID 79496236

Frequently Asked Questions

What is the IUPAC name of 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one?
The IUPAC name of 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one (CID 102266398) is 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one.
What is the SMILES notation for 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one?
The canonical SMILES for 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one is CCOC(C#CC(=O)C=C(C)C)OCC.
What is the InChIKey of 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one?
The InChIKey is NHABYHDUZQECNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-14-12(15-6-2)8-7-11(13)9-10(3)4/h9,12H,5-6H2,1-4H3.
What are the key properties of 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one?
7,7-diethoxy-2-methylhept-2-en-5-yn-4-one has a molecular weight of 210.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethoxy-2-methylhept-2-en-5-yn-4-one is sourced from PubChem (CID 102266398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).