(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile

C14H19NO — CID 166438409

IUPAC(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile
SMILESCCCCC#C/C=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C14H19NO/c1-5-6-7-8-9-10-12(11-15)13(16)14(2,3)4/h10H,5-7H2,1-4H3/b12-10-
InChIKeyFLDGUHMNMTZEHF-BENRWUELSA-N
MW217.31 g/mol
LogP3.25
Rot. Bonds3

About (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile

(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile (PubChem CID 166438409) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile.

Molecular Properties

Compound Name(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile
PubChem CID166438409
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile
SMILESCCCCC#C/C=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C14H19NO/c1-5-6-7-8-9-10-12(11-15)13(16)14(2,3)4/h10H,5-7H2,1-4H3/b12-10-
InChIKeyFLDGUHMNMTZEHF-BENRWUELSA-N
XLogP3.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile?
The IUPAC name of (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile (CID 166438409) is (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile.
What is the SMILES notation for (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile?
The canonical SMILES for (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile is CCCCC#C/C=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile?
The InChIKey is FLDGUHMNMTZEHF-BENRWUELSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-6-7-8-9-10-12(11-15)13(16)14(2,3)4/h10H,5-7H2,1-4H3/b12-10-.
What are the key properties of (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile?
(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile is sourced from PubChem (CID 166438409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).