2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile

C20H25N — CID 88831557

IUPAC2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC=CC(=Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H20.C4H5N/c1-5-6-12-15(16(2,3)4)13-14-10-8-7-9-11-14;1-4(2)3-5/h5-13H,1H2,2-4H3;1H2,2H3
InChIKeyBOZNELUQIQLRHB-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.94
Rot. Bonds3

About 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile

2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile (PubChem CID 88831557) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile
PubChem CID88831557
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC=CC(=Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H20.C4H5N/c1-5-6-12-15(16(2,3)4)13-14-10-8-7-9-11-14;1-4(2)3-5/h5-13H,1H2,2-4H3;1H2,2H3
InChIKeyBOZNELUQIQLRHB-UHFFFAOYSA-N
XLogP5.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.94
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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Related Compounds

[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
ethane;[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]benzene
CID 144915066
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
(2Z)-2-benzylidene-3-methylidenebutanedinitrile
CID 88843366
2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87741831
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
2-benzylidene-4-methylpent-3-enenitrile
CID 71357949
2-aminoprop-2-enenitrile;buta-1,3-diene;styrene
CID 175257886
4-benzylideneocta-2,5,7-trienoic acid
CID 54332151
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile?
The IUPAC name of 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile (CID 88831557) is 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile.
What is the SMILES notation for 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile?
The canonical SMILES for 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile is C=C(C)C#N.C=CC=CC(=Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile?
The InChIKey is BOZNELUQIQLRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20.C4H5N/c1-5-6-12-15(16(2,3)4)13-14-10-8-7-9-11-14;1-4(2)3-5/h5-13H,1H2,2-4H3;1H2,2H3.
What are the key properties of 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile?
2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile has a molecular weight of 279.43 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile is sourced from PubChem (CID 88831557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).