[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate

C14H19NO3 — CID 10514754

IUPAC[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate
SMILESCC(=O)OC(C)(C#CC1(C)OC1C)CCCC#N
InChIInChI=1S/C14H19NO3/c1-11-14(4,17-11)9-8-13(3,18-12(2)16)7-5-6-10-15/h11H,5-7H2,1-4H3
InChIKeyGOSQIZSJUQDGIH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.18
Rot. Bonds4

About [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate

[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate (PubChem CID 10514754) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate
PubChem CID10514754
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate
SMILESCC(=O)OC(C)(C#CC1(C)OC1C)CCCC#N
InChIInChI=1S/C14H19NO3/c1-11-14(4,17-11)9-8-13(3,18-12(2)16)7-5-6-10-15/h11H,5-7H2,1-4H3
InChIKeyGOSQIZSJUQDGIH-UHFFFAOYSA-N
XLogP2.18
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethylnon-1-yn-3-yl acetate
CID 131744189
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5-hydroxy-5-methylhexanenitrile
CID 19885706
(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate
CID 101177948
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
(1-cyano-2,3-dimethylbutan-2-yl) acetate
CID 11159562
(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
CID 130921838
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
7-cyanohept-3-ynyl acetate
CID 102340058
5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile
CID 20706608
2-(3-cyanopropylamino)-2-methylpropanoic acid
CID 65264120

Frequently Asked Questions

What is the IUPAC name of [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate?
The IUPAC name of [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate (CID 10514754) is [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate.
What is the SMILES notation for [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate?
The canonical SMILES for [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate is CC(=O)OC(C)(C#CC1(C)OC1C)CCCC#N.
What is the InChIKey of [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate?
The InChIKey is GOSQIZSJUQDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-14(4,17-11)9-8-13(3,18-12(2)16)7-5-6-10-15/h11H,5-7H2,1-4H3.
What are the key properties of [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate?
[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate has a molecular weight of 249.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate is sourced from PubChem (CID 10514754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).