ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile

C20H29N — CID 143255664

IUPACethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile
SMILESC=C/C(C#N)=C\CC=C(C)c1cccc(C)c1.CC.CC
InChIInChI=1S/C16H17N.2C2H6/c1-4-15(12-17)9-6-8-14(3)16-10-5-7-13(2)11-16;2*1-2/h4-5,7-11H,1,6H2,2-3H3;2*1-2H3/b14-8?,15-9+;;
InChIKeyBMPWRRLXXOMPJL-URRMDCBSSA-N
MW283.46 g/mol
LogP6.48
Rot. Bonds4

About ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile

ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile (PubChem CID 143255664) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile.

Molecular Properties

Compound Nameethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile
PubChem CID143255664
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Nameethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile
SMILESC=C/C(C#N)=C\CC=C(C)c1cccc(C)c1.CC.CC
InChIInChI=1S/C16H17N.2C2H6/c1-4-15(12-17)9-6-8-14(3)16-10-5-7-13(2)11-16;2*1-2/h4-5,7-11H,1,6H2,2-3H3;2*1-2H3/b14-8?,15-9+;;
InChIKeyBMPWRRLXXOMPJL-URRMDCBSSA-N
XLogP6.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 142829669
benzene;1-[(2E,4Z)-4,7-dimethylocta-2,4-dien-2-yl]-3-methylbenzene
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CID 174102680
CID 174102680

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile?
The IUPAC name of ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile (CID 143255664) is ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile.
What is the SMILES notation for ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile?
The canonical SMILES for ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile is C=C/C(C#N)=C\CC=C(C)c1cccc(C)c1.CC.CC.
What is the InChIKey of ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile?
The InChIKey is BMPWRRLXXOMPJL-URRMDCBSSA-N. The full InChI is InChI=1S/C16H17N.2C2H6/c1-4-15(12-17)9-6-8-14(3)16-10-5-7-13(2)11-16;2*1-2/h4-5,7-11H,1,6H2,2-3H3;2*1-2H3/b14-8?,15-9+;;.
What are the key properties of ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile?
ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile has a molecular weight of 283.46 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile is sourced from PubChem (CID 143255664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).