(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile

C16H21N — CID 82081213

IUPAC(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
SMILESCC(C)/C=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H21N/c1-12(2)10-14(11-17)13-6-8-15(9-7-13)16(3,4)5/h6-10,12H,1-5H3/b14-10+
InChIKeyKUAOXCHJTSOTAL-GXDHUFHOSA-N
MW227.35 g/mol
LogP4.55
Rot. Bonds2

About (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile

(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile (PubChem CID 82081213) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
PubChem CID82081213
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
SMILESCC(C)/C=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H21N/c1-12(2)10-14(11-17)13-6-8-15(9-7-13)16(3,4)5/h6-10,12H,1-5H3/b14-10+
InChIKeyKUAOXCHJTSOTAL-GXDHUFHOSA-N
XLogP4.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile?
The IUPAC name of (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile (CID 82081213) is (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile?
The canonical SMILES for (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile is CC(C)/C=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile?
The InChIKey is KUAOXCHJTSOTAL-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21N/c1-12(2)10-14(11-17)13-6-8-15(9-7-13)16(3,4)5/h6-10,12H,1-5H3/b14-10+.
What are the key properties of (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile?
(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile has a molecular weight of 227.35 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 82081213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).