(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate

C17H20O5 — CID 42638322

IUPAC(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate
SMILESCCOC(OCC)C(=O)C#CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-4-20-17(21-5-2)15(18)12-11-13(3)22-16(19)14-9-7-6-8-10-14/h6-10,13,17H,4-5H2,1-3H3
InChIKeyOBVIDBSEOPLMKA-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.20
Rot. Bonds7

About (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate

(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate (PubChem CID 42638322) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate.

Molecular Properties

Compound Name(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate
PubChem CID42638322
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate
SMILESCCOC(OCC)C(=O)C#CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-4-20-17(21-5-2)15(18)12-11-13(3)22-16(19)14-9-7-6-8-10-14/h6-10,13,17H,4-5H2,1-3H3
InChIKeyOBVIDBSEOPLMKA-UHFFFAOYSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
[(2S)-pentan-2-yl] benzoate
CID 101019298
ethane-1,2-diol;ethoxyethane;propan-2-yl benzoate
CID 67501931
1-ethylsulfanylethyl benzoate
CID 132576408
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839

Frequently Asked Questions

What is the IUPAC name of (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate?
The IUPAC name of (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate (CID 42638322) is (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate.
What is the SMILES notation for (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate?
The canonical SMILES for (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate is CCOC(OCC)C(=O)C#CC(C)OC(=O)c1ccccc1.
What is the InChIKey of (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate?
The InChIKey is OBVIDBSEOPLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-20-17(21-5-2)15(18)12-11-13(3)22-16(19)14-9-7-6-8-10-14/h6-10,13,17H,4-5H2,1-3H3.
What are the key properties of (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate?
(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate has a molecular weight of 304.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate is sourced from PubChem (CID 42638322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).