ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile

C18H23N — CID 142997933

IUPACethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile
SMILESC=C/C=C(C#N)\C(=C/C)c1ccc(CC)cc1.CC
InChIInChI=1S/C16H17N.C2H6/c1-4-7-15(12-17)16(6-3)14-10-8-13(5-2)9-11-14;1-2/h4,6-11H,1,5H2,2-3H3;1-2H3/b15-7-,16-6-;
InChIKeyIQDFRKWCWIFTBG-XMFWNGHDSA-N
MW253.39 g/mol
LogP5.31
Rot. Bonds4

About ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile

ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile (PubChem CID 142997933) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Nameethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile
PubChem CID142997933
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Nameethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile
SMILESC=C/C=C(C#N)\C(=C/C)c1ccc(CC)cc1.CC
InChIInChI=1S/C16H17N.C2H6/c1-4-7-15(12-17)16(6-3)14-10-8-13(5-2)9-11-14;1-2/h4,6-11H,1,5H2,2-3H3;1-2H3/b15-7-,16-6-;
InChIKeyIQDFRKWCWIFTBG-XMFWNGHDSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.39
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile?
The IUPAC name of ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile (CID 142997933) is ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile.
What is the SMILES notation for ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile?
The canonical SMILES for ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile is C=C/C=C(C#N)\C(=C/C)c1ccc(CC)cc1.CC.
What is the InChIKey of ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile?
The InChIKey is IQDFRKWCWIFTBG-XMFWNGHDSA-N. The full InChI is InChI=1S/C16H17N.C2H6/c1-4-7-15(12-17)16(6-3)14-10-8-13(5-2)9-11-14;1-2/h4,6-11H,1,5H2,2-3H3;1-2H3/b15-7-,16-6-;.
What are the key properties of ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile?
ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile has a molecular weight of 253.39 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile is sourced from PubChem (CID 142997933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).