4-ethoxy-3,3,6-trimethylhept-5-enenitrile

C12H21NO — CID 154137270

IUPAC4-ethoxy-3,3,6-trimethylhept-5-enenitrile
SMILESCCOC(C=C(C)C)C(C)(C)CC#N
InChIInChI=1S/C12H21NO/c1-6-14-11(9-10(2)3)12(4,5)7-8-13/h9,11H,6-7H2,1-5H3
InChIKeyOQNZNDVUCAPINA-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.30
Rot. Bonds5

About 4-ethoxy-3,3,6-trimethylhept-5-enenitrile

4-ethoxy-3,3,6-trimethylhept-5-enenitrile (PubChem CID 154137270) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-ethoxy-3,3,6-trimethylhept-5-enenitrile.

Molecular Properties

Compound Name4-ethoxy-3,3,6-trimethylhept-5-enenitrile
PubChem CID154137270
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-ethoxy-3,3,6-trimethylhept-5-enenitrile
SMILESCCOC(C=C(C)C)C(C)(C)CC#N
InChIInChI=1S/C12H21NO/c1-6-14-11(9-10(2)3)12(4,5)7-8-13/h9,11H,6-7H2,1-5H3
InChIKeyOQNZNDVUCAPINA-UHFFFAOYSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,3,6-trimethylhept-5-enenitrile?
The IUPAC name of 4-ethoxy-3,3,6-trimethylhept-5-enenitrile (CID 154137270) is 4-ethoxy-3,3,6-trimethylhept-5-enenitrile.
What is the SMILES notation for 4-ethoxy-3,3,6-trimethylhept-5-enenitrile?
The canonical SMILES for 4-ethoxy-3,3,6-trimethylhept-5-enenitrile is CCOC(C=C(C)C)C(C)(C)CC#N.
What is the InChIKey of 4-ethoxy-3,3,6-trimethylhept-5-enenitrile?
The InChIKey is OQNZNDVUCAPINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-14-11(9-10(2)3)12(4,5)7-8-13/h9,11H,6-7H2,1-5H3.
What are the key properties of 4-ethoxy-3,3,6-trimethylhept-5-enenitrile?
4-ethoxy-3,3,6-trimethylhept-5-enenitrile has a molecular weight of 195.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,3,6-trimethylhept-5-enenitrile is sourced from PubChem (CID 154137270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).