2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile

C18H25NO — CID 143270223

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H25NO/c1-12(11-19)8-13-9-14(17(2,3)4)16(20)15(10-13)18(5,6)7/h9-10,20H,1,8H2,2-7H3
InChIKeyOOIDJLSTADXXLH-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.61
Rot. Bonds2

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile (PubChem CID 143270223) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
PubChem CID143270223
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H25NO/c1-12(11-19)8-13-9-14(17(2,3)4)16(20)15(10-13)18(5,6)7/h9-10,20H,1,8H2,2-7H3
InChIKeyOOIDJLSTADXXLH-UHFFFAOYSA-N
XLogP4.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
2,6-ditert-butyl-4-(1-hydroxyethenyl)phenol
CID 143396007
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-(4-amino-2,2-dimethylbutyl)-2,6-ditert-butylphenol
CID 170887995
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
CID 90659435

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile (CID 143270223) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile is C=C(C#N)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile?
The InChIKey is OOIDJLSTADXXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-12(11-19)8-13-9-14(17(2,3)4)16(20)15(10-13)18(5,6)7/h9-10,20H,1,8H2,2-7H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile has a molecular weight of 271.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 143270223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).