(Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile

C17H23NO — CID 82089328

IUPAC(Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile
SMILESCOc1ccc(C(C)(C)C)cc1/C(C#N)=C/C(C)C
InChIInChI=1S/C17H23NO/c1-12(2)9-13(11-18)15-10-14(17(3,4)5)7-8-16(15)19-6/h7-10,12H,1-6H3/b13-9+
InChIKeyPDWHDVKVNKFWPV-UKTHLTGXSA-N
MW257.38 g/mol
LogP4.56
Rot. Bonds3

About (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile

(Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile (PubChem CID 82089328) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile
PubChem CID82089328
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile
SMILESCOc1ccc(C(C)(C)C)cc1/C(C#N)=C/C(C)C
InChIInChI=1S/C17H23NO/c1-12(2)9-13(11-18)15-10-14(17(3,4)5)7-8-16(15)19-6/h7-10,12H,1-6H3/b13-9+
InChIKeyPDWHDVKVNKFWPV-UKTHLTGXSA-N
XLogP4.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
CID 82081213
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
CID 82079061
1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920810
4-tert-butyl-2-[(Z)-2-(5-tert-butyl-2-hydroxyphenyl)-1,2-bis(5-tert-butyl-2-methoxyphenyl)ethenyl]phenol
CID 12990064
5-tert-butyl-2-methoxy-N'-methylbenzenecarboximidamide
CID 116827761
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
N-(5-tert-butyl-2-methoxyphenyl)-1-cyanoformamide
CID 115171825
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 82116819
(2R)-2-(4-tert-butyl-2-methylphenoxy)propanenitrile
CID 94156951
5-tert-butyl-2-methoxy-N',N'-dimethylbenzohydrazide
CID 116847946

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile?
The IUPAC name of (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile (CID 82089328) is (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile?
The canonical SMILES for (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile is COc1ccc(C(C)(C)C)cc1/C(C#N)=C/C(C)C.
What is the InChIKey of (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile?
The InChIKey is PDWHDVKVNKFWPV-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H23NO/c1-12(2)9-13(11-18)15-10-14(17(3,4)5)7-8-16(15)19-6/h7-10,12H,1-6H3/b13-9+.
What are the key properties of (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile?
(Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile has a molecular weight of 257.38 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-tert-butyl-2-methoxyphenyl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 82089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).