1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile

C29H36N2O — CID 159155460

IUPAC1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile
SMILESC#Cc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(/C=C/C#N)cc1.CC(C)(O)C#N
InChIInChI=1S/C13H15N.C12H14.C4H7NO/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-5-10-6-8-11(9-7-10)12(2,3)4;1-4(2,6)3-5/h4-9H,1-3H3;1,6-9H,2-4H3;6H,1-2H3/b5-4+;;
InChIKeyKJVHHWPALGDJEI-SFKRKKMESA-N
MW428.62 g/mol
LogP6.77
Rot. Bonds1

About 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile

1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile (PubChem CID 159155460) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile
PubChem CID159155460
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile
SMILESC#Cc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(/C=C/C#N)cc1.CC(C)(O)C#N
InChIInChI=1S/C13H15N.C12H14.C4H7NO/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-5-10-6-8-11(9-7-10)12(2,3)4;1-4(2,6)3-5/h4-9H,1-3H3;1,6-9H,2-4H3;6H,1-2H3/b5-4+;;
InChIKeyKJVHHWPALGDJEI-SFKRKKMESA-N
XLogP6.77
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile
CID 177031340
3-(4-iodophenyl)prop-2-enenitrile
CID 67242782
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol
CID 130654759
1-tert-butyl-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 22712636

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile?
The IUPAC name of 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile (CID 159155460) is 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile is C#Cc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(/C=C/C#N)cc1.CC(C)(O)C#N.
What is the InChIKey of 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile?
The InChIKey is KJVHHWPALGDJEI-SFKRKKMESA-N. The full InChI is InChI=1S/C13H15N.C12H14.C4H7NO/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-5-10-6-8-11(9-7-10)12(2,3)4;1-4(2,6)3-5/h4-9H,1-3H3;1,6-9H,2-4H3;6H,1-2H3/b5-4+;;.
What are the key properties of 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile?
1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile has a molecular weight of 428.62 g/mol, XLogP of 6.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 159155460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).