3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile

C13H21NO2 — CID 174020186

IUPAC3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC#N
InChIInChI=1S/C13H21NO2/c1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14/h9-11,16H,4-7H2,1-3H3
InChIKeyZHCDHJAVSAWPKW-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.37
Rot. Bonds7

About 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile

3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile (PubChem CID 174020186) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile.

Molecular Properties

Compound Name3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
PubChem CID174020186
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC#N
InChIInChI=1S/C13H21NO2/c1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14/h9-11,16H,4-7H2,1-3H3
InChIKeyZHCDHJAVSAWPKW-UHFFFAOYSA-N
XLogP3.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile?
The IUPAC name of 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile (CID 174020186) is 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile.
What is the SMILES notation for 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile?
The canonical SMILES for 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile is CCC(CC)C(=O)C=C(O)C(CC)CC#N.
What is the InChIKey of 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile?
The InChIKey is ZHCDHJAVSAWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14/h9-11,16H,4-7H2,1-3H3.
What are the key properties of 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile?
3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile has a molecular weight of 223.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile is sourced from PubChem (CID 174020186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).