ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile

C15H27NO — CID 143505726

IUPACethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile
SMILESC=C/C(=C\C=C/C)C(O)C(C)C#N.CC.CC
InChIInChI=1S/C11H15NO.2C2H6/c1-4-6-7-10(5-2)11(13)9(3)8-12;2*1-2/h4-7,9,11,13H,2H2,1,3H3;2*1-2H3/b6-4-,10-7+;;
InChIKeyNJXBWGAIVZGHGL-SYMZVGIASA-N
MW237.39 g/mol
LogP4.25
Rot. Bonds4

About ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile

ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile (PubChem CID 143505726) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile.

Molecular Properties

Compound Nameethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile
PubChem CID143505726
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Nameethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile
SMILESC=C/C(=C\C=C/C)C(O)C(C)C#N.CC.CC
InChIInChI=1S/C11H15NO.2C2H6/c1-4-6-7-10(5-2)11(13)9(3)8-12;2*1-2/h4-7,9,11,13H,2H2,1,3H3;2*1-2H3/b6-4-,10-7+;;
InChIKeyNJXBWGAIVZGHGL-SYMZVGIASA-N
XLogP4.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile 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

CID 15520855
CID 15520855
CID 141897139
CID 141897139
CID 122391876
CID 122391876
CID 134840471
CID 134840471
CID 134999725
CID 134999725
CID 135001166
CID 135001166
CID 138970578
CID 138970578
CID 10487217
CID 10487217
CID 10558677
CID 10558677
CID 10975836
CID 10975836
CID 14805484
CID 14805484
CID 21768084
CID 21768084

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile?
The IUPAC name of ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile (CID 143505726) is ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile.
What is the SMILES notation for ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile?
The canonical SMILES for ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile is C=C/C(=C\C=C/C)C(O)C(C)C#N.CC.CC.
What is the InChIKey of ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile?
The InChIKey is NJXBWGAIVZGHGL-SYMZVGIASA-N. The full InChI is InChI=1S/C11H15NO.2C2H6/c1-4-6-7-10(5-2)11(13)9(3)8-12;2*1-2/h4-7,9,11,13H,2H2,1,3H3;2*1-2H3/b6-4-,10-7+;;.
What are the key properties of ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile?
ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile has a molecular weight of 237.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,4E,6Z)-4-ethenyl-3-hydroxy-2-methylocta-4,6-dienenitrile is sourced from PubChem (CID 143505726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).