(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile

C12H19NO — CID 15314658

IUPAC(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile
SMILESCC(C)(C)C(=O)/C=C(\C#N)C(C)(C)C
InChIInChI=1S/C12H19NO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,1-6H3/b9-7+
InChIKeyNDBWIDSIFAVZPZ-VQHVLOKHSA-N
MW193.29 g/mol
LogP3.10
Rot. Bonds1

About (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile

(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile (PubChem CID 15314658) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile
PubChem CID15314658
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile
SMILESCC(C)(C)C(=O)/C=C(\C#N)C(C)(C)C
InChIInChI=1S/C12H19NO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,1-6H3/b9-7+
InChIKeyNDBWIDSIFAVZPZ-VQHVLOKHSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile?
The IUPAC name of (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile (CID 15314658) is (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile.
What is the SMILES notation for (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile?
The canonical SMILES for (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile is CC(C)(C)C(=O)/C=C(\C#N)C(C)(C)C.
What is the InChIKey of (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile?
The InChIKey is NDBWIDSIFAVZPZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,1-6H3/b9-7+.
What are the key properties of (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile?
(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile has a molecular weight of 193.29 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile is sourced from PubChem (CID 15314658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).