4-(4-tert-butylphenyl)-3-oxobutanenitrile

C14H17NO — CID 82078625

IUPAC4-(4-tert-butylphenyl)-3-oxobutanenitrile
SMILESCC(C)(C)c1ccc(CC(=O)CC#N)cc1
InChIInChI=1S/C14H17NO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7H,8,10H2,1-3H3
InChIKeyLLDZYSVZSPITGE-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.01
Rot. Bonds3

About 4-(4-tert-butylphenyl)-3-oxobutanenitrile

4-(4-tert-butylphenyl)-3-oxobutanenitrile (PubChem CID 82078625) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-oxobutanenitrile
PubChem CID82078625
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-(4-tert-butylphenyl)-3-oxobutanenitrile
SMILESCC(C)(C)c1ccc(CC(=O)CC#N)cc1
InChIInChI=1S/C14H17NO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7H,8,10H2,1-3H3
InChIKeyLLDZYSVZSPITGE-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
3-oxo-4-pyridin-4-ylbutanenitrile
CID 57109243
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
CID 65130363
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516
6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
CID 10291911
2-(4-tert-butylphenyl)-N-methylacetamide;molecular hydrogen
CID 176700295

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-oxobutanenitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-3-oxobutanenitrile (CID 82078625) is 4-(4-tert-butylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-oxobutanenitrile is CC(C)(C)c1ccc(CC(=O)CC#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-oxobutanenitrile?
The InChIKey is LLDZYSVZSPITGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7H,8,10H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-3-oxobutanenitrile?
4-(4-tert-butylphenyl)-3-oxobutanenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 82078625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).