ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile

C11H17NO — CID 142973633

IUPACethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile
SMILESC=C/C=C\C(=C/C)C(O)C#N.CC
InChIInChI=1S/C9H11NO.C2H6/c1-3-5-6-8(4-2)9(11)7-10;1-2/h3-6,9,11H,1H2,2H3;1-2H3/b6-5-,8-4+;
InChIKeyAVMOHWFHWPSXCS-KCWJKURDSA-N
MW179.26 g/mol
LogP2.59
Rot. Bonds3

About ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile

ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile (PubChem CID 142973633) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile.

Molecular Properties

Compound Nameethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile
PubChem CID142973633
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile
SMILESC=C/C=C\C(=C/C)C(O)C#N.CC
InChIInChI=1S/C9H11NO.C2H6/c1-3-5-6-8(4-2)9(11)7-10;1-2/h3-6,9,11H,1H2,2H3;1-2H3/b6-5-,8-4+;
InChIKeyAVMOHWFHWPSXCS-KCWJKURDSA-N
XLogP2.59
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile?
The IUPAC name of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile (CID 142973633) is ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile.
What is the SMILES notation for ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile?
The canonical SMILES for ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile is C=C/C=C\C(=C/C)C(O)C#N.CC.
What is the InChIKey of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile?
The InChIKey is AVMOHWFHWPSXCS-KCWJKURDSA-N. The full InChI is InChI=1S/C9H11NO.C2H6/c1-3-5-6-8(4-2)9(11)7-10;1-2/h3-6,9,11H,1H2,2H3;1-2H3/b6-5-,8-4+;.
What are the key properties of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile?
ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienenitrile is sourced from PubChem (CID 142973633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).