2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C19H18N2O — CID 9032665

IUPAC2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C19H18N2O/c1-19(2)10-15(9-16(11-19)17(12-20)13-21)4-3-14-5-7-18(22)8-6-14/h3-9,22H,10-11H2,1-2H3/b4-3+
InChIKeySDACGHLXIUCCIC-ONEGZZNKSA-N
MW290.37 g/mol
LogP4.50
Rot. Bonds2

About 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 9032665) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID9032665
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C19H18N2O/c1-19(2)10-15(9-16(11-19)17(12-20)13-21)4-3-14-5-7-18(22)8-6-14/h3-9,22H,10-11H2,1-2H3/b4-3+
InChIKeySDACGHLXIUCCIC-ONEGZZNKSA-N
XLogP4.50
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 9032665) is 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is SDACGHLXIUCCIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H18N2O/c1-19(2)10-15(9-16(11-19)17(12-20)13-21)4-3-14-5-7-18(22)8-6-14/h3-9,22H,10-11H2,1-2H3/b4-3+.
What are the key properties of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 290.37 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 9032665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).