7-oxo-2-phenyl-2-propan-2-ylheptanenitrile

C16H21NO — CID 22443910

IUPAC7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
SMILESCC(C)C(C#N)(CCCCC=O)c1ccccc1
InChIInChI=1S/C16H21NO/c1-14(2)16(13-17,11-7-4-8-12-18)15-9-5-3-6-10-15/h3,5-6,9-10,12,14H,4,7-8,11H2,1-2H3
InChIKeyPBVINHXXSDFJRC-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.86
Rot. Bonds7

About 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile

7-oxo-2-phenyl-2-propan-2-ylheptanenitrile (PubChem CID 22443910) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
PubChem CID22443910
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
SMILESCC(C)C(C#N)(CCCCC=O)c1ccccc1
InChIInChI=1S/C16H21NO/c1-14(2)16(13-17,11-7-4-8-12-18)15-9-5-3-6-10-15/h3,5-6,9-10,12,14H,4,7-8,11H2,1-2H3
InChIKeyPBVINHXXSDFJRC-UHFFFAOYSA-N
XLogP3.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile?
The IUPAC name of 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile (CID 22443910) is 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile.
What is the SMILES notation for 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile?
The canonical SMILES for 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile is CC(C)C(C#N)(CCCCC=O)c1ccccc1.
What is the InChIKey of 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile?
The InChIKey is PBVINHXXSDFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-14(2)16(13-17,11-7-4-8-12-18)15-9-5-3-6-10-15/h3,5-6,9-10,12,14H,4,7-8,11H2,1-2H3.
What are the key properties of 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile?
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile has a molecular weight of 243.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-2-phenyl-2-propan-2-ylheptanenitrile is sourced from PubChem (CID 22443910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).