ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile

C11H17N — CID 142107986

IUPACethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
SMILESC=C/C=C(\C=C/C)CC#N.CC
InChIInChI=1S/C9H11N.C2H6/c1-3-5-9(6-4-2)7-8-10;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,9-5+;
InChIKeySJJULFKIGQWBJX-AFPQSWDMSA-N
MW163.26 g/mol
LogP3.61
Rot. Bonds3

About ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile

ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile (PubChem CID 142107986) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Nameethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
PubChem CID142107986
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Nameethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
SMILESC=C/C=C(\C=C/C)CC#N.CC
InChIInChI=1S/C9H11N.C2H6/c1-3-5-9(6-4-2)7-8-10;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,9-5+;
InChIKeySJJULFKIGQWBJX-AFPQSWDMSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
The IUPAC name of ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile (CID 142107986) is ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile.
What is the SMILES notation for ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
The canonical SMILES for ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile is C=C/C=C(\C=C/C)CC#N.CC.
What is the InChIKey of ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
The InChIKey is SJJULFKIGQWBJX-AFPQSWDMSA-N. The full InChI is InChI=1S/C9H11N.C2H6/c1-3-5-9(6-4-2)7-8-10;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,9-5+;.
What are the key properties of ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile?
ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile has a molecular weight of 163.26 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 142107986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).