4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile

C15H19NO — CID 10680934

IUPAC4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile
SMILESCOC(=C(C)C)C(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C15H19NO/c1-11(2)14(17-5)15(3,4)13-8-6-12(10-16)7-9-13/h6-9H,1-5H3
InChIKeyVJQGHEKTZYYIDO-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.78
Rot. Bonds3

About 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile

4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile (PubChem CID 10680934) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile
PubChem CID10680934
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile
SMILESCOC(=C(C)C)C(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C15H19NO/c1-11(2)14(17-5)15(3,4)13-8-6-12(10-16)7-9-13/h6-9H,1-5H3
InChIKeyVJQGHEKTZYYIDO-UHFFFAOYSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile?
The IUPAC name of 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile (CID 10680934) is 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile?
The canonical SMILES for 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile is COC(=C(C)C)C(C)(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile?
The InChIKey is VJQGHEKTZYYIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(2)14(17-5)15(3,4)13-8-6-12(10-16)7-9-13/h6-9H,1-5H3.
What are the key properties of 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile?
4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzonitrile is sourced from PubChem (CID 10680934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).