2-(cyclohexen-1-yl)-3-oxooctanenitrile

C14H21NO — CID 56995562

IUPAC2-(cyclohexen-1-yl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)C1=CCCCC1
InChIInChI=1S/C14H21NO/c1-2-3-5-10-14(16)13(11-15)12-8-6-4-7-9-12/h8,13H,2-7,9-10H2,1H3
InChIKeyWWOCTGOQSAUOCK-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.78
Rot. Bonds6

About 2-(cyclohexen-1-yl)-3-oxooctanenitrile

2-(cyclohexen-1-yl)-3-oxooctanenitrile (PubChem CID 56995562) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-3-oxooctanenitrile.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-3-oxooctanenitrile
PubChem CID56995562
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-(cyclohexen-1-yl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)C1=CCCCC1
InChIInChI=1S/C14H21NO/c1-2-3-5-10-14(16)13(11-15)12-8-6-4-7-9-12/h8,13H,2-7,9-10H2,1H3
InChIKeyWWOCTGOQSAUOCK-UHFFFAOYSA-N
XLogP3.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-3-oxooctanenitrile?
The IUPAC name of 2-(cyclohexen-1-yl)-3-oxooctanenitrile (CID 56995562) is 2-(cyclohexen-1-yl)-3-oxooctanenitrile.
What is the SMILES notation for 2-(cyclohexen-1-yl)-3-oxooctanenitrile?
The canonical SMILES for 2-(cyclohexen-1-yl)-3-oxooctanenitrile is CCCCCC(=O)C(C#N)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-3-oxooctanenitrile?
The InChIKey is WWOCTGOQSAUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-5-10-14(16)13(11-15)12-8-6-4-7-9-12/h8,13H,2-7,9-10H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-3-oxooctanenitrile?
2-(cyclohexen-1-yl)-3-oxooctanenitrile has a molecular weight of 219.33 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-3-oxooctanenitrile is sourced from PubChem (CID 56995562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).