3,3,6-trimethyl-4-oxohept-5-enenitrile

C10H15NO — CID 130027104

IUPAC3,3,6-trimethyl-4-oxohept-5-enenitrile
SMILESCC(C)=CC(=O)C(C)(C)CC#N
InChIInChI=1S/C10H15NO/c1-8(2)7-9(12)10(3,4)5-6-11/h7H,5H2,1-4H3
InChIKeyHWXLTTXALTZCDB-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.46
Rot. Bonds3

About 3,3,6-trimethyl-4-oxohept-5-enenitrile

3,3,6-trimethyl-4-oxohept-5-enenitrile (PubChem CID 130027104) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3,3,6-trimethyl-4-oxohept-5-enenitrile.

Molecular Properties

Compound Name3,3,6-trimethyl-4-oxohept-5-enenitrile
PubChem CID130027104
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3,3,6-trimethyl-4-oxohept-5-enenitrile
SMILESCC(C)=CC(=O)C(C)(C)CC#N
InChIInChI=1S/C10H15NO/c1-8(2)7-9(12)10(3,4)5-6-11/h7H,5H2,1-4H3
InChIKeyHWXLTTXALTZCDB-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-5-oxoocta-3,6-dienenitrile
CID 175904429
2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one
CID 79190926
(2S)-2-amino-3-cyano-2-methylpropanoic acid
CID 45086571
2,5-dimethyl-2-methylsulfonylhex-4-en-3-one
CID 115780672
(1-cyano-2,3-dimethylbutan-2-yl) acetate
CID 11159562
2,5-dimethyl-5-piperidin-1-ylhept-2-en-4-one
CID 79189935
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid
CID 151958239
2,6-dimethyl-6-nitrosohept-2-en-4-one
CID 12584706
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 169324247

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-4-oxohept-5-enenitrile?
The IUPAC name of 3,3,6-trimethyl-4-oxohept-5-enenitrile (CID 130027104) is 3,3,6-trimethyl-4-oxohept-5-enenitrile.
What is the SMILES notation for 3,3,6-trimethyl-4-oxohept-5-enenitrile?
The canonical SMILES for 3,3,6-trimethyl-4-oxohept-5-enenitrile is CC(C)=CC(=O)C(C)(C)CC#N.
What is the InChIKey of 3,3,6-trimethyl-4-oxohept-5-enenitrile?
The InChIKey is HWXLTTXALTZCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-8(2)7-9(12)10(3,4)5-6-11/h7H,5H2,1-4H3.
What are the key properties of 3,3,6-trimethyl-4-oxohept-5-enenitrile?
3,3,6-trimethyl-4-oxohept-5-enenitrile has a molecular weight of 165.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-4-oxohept-5-enenitrile is sourced from PubChem (CID 130027104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).