(Z)-2-tert-butyl-6-oxohex-2-enenitrile

C10H15NO — CID 101484269

IUPAC(Z)-2-tert-butyl-6-oxohex-2-enenitrile
SMILESCC(C)(C)/C(C#N)=C/CCC=O
InChIInChI=1S/C10H15NO/c1-10(2,3)9(8-11)6-4-5-7-12/h6-7H,4-5H2,1-3H3/b9-6+
InChIKeyJNFRYKDIXWZXES-RMKNXTFCSA-N
MW165.24 g/mol
LogP2.46
Rot. Bonds3

About (Z)-2-tert-butyl-6-oxohex-2-enenitrile

(Z)-2-tert-butyl-6-oxohex-2-enenitrile (PubChem CID 101484269) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (Z)-2-tert-butyl-6-oxohex-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-tert-butyl-6-oxohex-2-enenitrile
PubChem CID101484269
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(Z)-2-tert-butyl-6-oxohex-2-enenitrile
SMILESCC(C)(C)/C(C#N)=C/CCC=O
InChIInChI=1S/C10H15NO/c1-10(2,3)9(8-11)6-4-5-7-12/h6-7H,4-5H2,1-3H3/b9-6+
InChIKeyJNFRYKDIXWZXES-RMKNXTFCSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-tert-butyl-6-oxohex-2-enenitrile?
The IUPAC name of (Z)-2-tert-butyl-6-oxohex-2-enenitrile (CID 101484269) is (Z)-2-tert-butyl-6-oxohex-2-enenitrile.
What is the SMILES notation for (Z)-2-tert-butyl-6-oxohex-2-enenitrile?
The canonical SMILES for (Z)-2-tert-butyl-6-oxohex-2-enenitrile is CC(C)(C)/C(C#N)=C/CCC=O.
What is the InChIKey of (Z)-2-tert-butyl-6-oxohex-2-enenitrile?
The InChIKey is JNFRYKDIXWZXES-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H15NO/c1-10(2,3)9(8-11)6-4-5-7-12/h6-7H,4-5H2,1-3H3/b9-6+.
What are the key properties of (Z)-2-tert-butyl-6-oxohex-2-enenitrile?
(Z)-2-tert-butyl-6-oxohex-2-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 (Z)-2-tert-butyl-6-oxohex-2-enenitrile is sourced from PubChem (CID 101484269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).