8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile

C15H25NO3S — CID 173451021

IUPAC8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile
SMILESCCOC(CSC(C=O)=CCCCCCC#N)OCC
InChIInChI=1S/C15H25NO3S/c1-3-18-15(19-4-2)13-20-14(12-17)10-8-6-5-7-9-11-16/h10,12,15H,3-9,13H2,1-2H3
InChIKeyWBODAWQIEVGTMQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.68
Rot. Bonds13

About 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile

8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile (PubChem CID 173451021) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile.

Molecular Properties

Compound Name8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile
PubChem CID173451021
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile
SMILESCCOC(CSC(C=O)=CCCCCCC#N)OCC
InChIInChI=1S/C15H25NO3S/c1-3-18-15(19-4-2)13-20-14(12-17)10-8-6-5-7-9-11-16/h10,12,15H,3-9,13H2,1-2H3
InChIKeyWBODAWQIEVGTMQ-UHFFFAOYSA-N
XLogP3.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-methylicos-17-enenitrile
CID 54078352
20-oxoicosanenitrile
CID 54108861
(E)-dec-7-enenitrile
CID 88850471
octadec-6-enenitrile
CID 54098739
(E)-dodec-8-enenitrile
CID 101282237
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
henicosanedinitrile
CID 87345062
(E)-tridec-11-enenitrile
CID 101282243
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447
S-(10-cyanodecyl) ethanethioate
CID 538176
octadecanenitrile
CID 12532

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile?
The IUPAC name of 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile (CID 173451021) is 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile.
What is the SMILES notation for 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile?
The canonical SMILES for 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile is CCOC(CSC(C=O)=CCCCCCC#N)OCC.
What is the InChIKey of 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile?
The InChIKey is WBODAWQIEVGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-18-15(19-4-2)13-20-14(12-17)10-8-6-5-7-9-11-16/h10,12,15H,3-9,13H2,1-2H3.
What are the key properties of 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile?
8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile has a molecular weight of 299.44 g/mol, XLogP of 3.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile is sourced from PubChem (CID 173451021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).