ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile

C13H25NO — CID 142905900

IUPACethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile
SMILESC=C(/C=C/C)C[C@@H](O)CC#N.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-3-4-8(2)7-9(11)5-6-10;2*1-2/h3-4,9,11H,2,5,7H2,1H3;2*1-2H3/b4-3+;;/t9-;;/m0../s1
InChIKeyUJLUDQSAWSPAIO-GWNGFIPOSA-N
MW211.35 g/mol
LogP3.84
Rot. Bonds4

About ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile

ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile (PubChem CID 142905900) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile.

Molecular Properties

Compound Nameethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile
PubChem CID142905900
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile
SMILESC=C(/C=C/C)C[C@@H](O)CC#N.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-3-4-8(2)7-9(11)5-6-10;2*1-2/h3-4,9,11H,2,5,7H2,1H3;2*1-2H3/b4-3+;;/t9-;;/m0../s1
InChIKeyUJLUDQSAWSPAIO-GWNGFIPOSA-N
XLogP3.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile?
The IUPAC name of ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile (CID 142905900) is ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile.
What is the SMILES notation for ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile?
The canonical SMILES for ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile is C=C(/C=C/C)C[C@@H](O)CC#N.CC.CC.
What is the InChIKey of ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile?
The InChIKey is UJLUDQSAWSPAIO-GWNGFIPOSA-N. The full InChI is InChI=1S/C9H13NO.2C2H6/c1-3-4-8(2)7-9(11)5-6-10;2*1-2/h3-4,9,11H,2,5,7H2,1H3;2*1-2H3/b4-3+;;/t9-;;/m0../s1.
What are the key properties of ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile?
ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile has a molecular weight of 211.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,3R)-3-hydroxy-5-methylideneoct-6-enenitrile is sourced from PubChem (CID 142905900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).