7-(4-cyanobenzoyl)-8-oxononanoic acid

C17H19NO4 — CID 172708638

IUPAC7-(4-cyanobenzoyl)-8-oxononanoic acid
SMILESCC(=O)C(CCCCCC(=O)O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H19NO4/c1-12(19)15(5-3-2-4-6-16(20)21)17(22)14-9-7-13(11-18)8-10-14/h7-10,15H,2-6H2,1H3,(H,20,21)
InChIKeyDYCHFEHRZKBYFD-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.98
Rot. Bonds9

About 7-(4-cyanobenzoyl)-8-oxononanoic acid

7-(4-cyanobenzoyl)-8-oxononanoic acid (PubChem CID 172708638) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 7-(4-cyanobenzoyl)-8-oxononanoic acid.

Molecular Properties

Compound Name7-(4-cyanobenzoyl)-8-oxononanoic acid
PubChem CID172708638
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name7-(4-cyanobenzoyl)-8-oxononanoic acid
SMILESCC(=O)C(CCCCCC(=O)O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H19NO4/c1-12(19)15(5-3-2-4-6-16(20)21)17(22)14-9-7-13(11-18)8-10-14/h7-10,15H,2-6H2,1H3,(H,20,21)
InChIKeyDYCHFEHRZKBYFD-UHFFFAOYSA-N
XLogP2.98
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid
CID 175474411
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
5-acetyl-6-oxoheptanoic acid
CID 21079454
2-[1-(4-cyanophenyl)ethylideneamino]acetic acid
CID 123488145
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
4-(4-cyanophenyl)pent-4-enoic acid
CID 102579433
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
4-(2-bromopropanoyl)benzonitrile
CID 22563379
4-(7-chloroheptanoyl)benzonitrile
CID 24726786

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanobenzoyl)-8-oxononanoic acid?
The IUPAC name of 7-(4-cyanobenzoyl)-8-oxononanoic acid (CID 172708638) is 7-(4-cyanobenzoyl)-8-oxononanoic acid.
What is the SMILES notation for 7-(4-cyanobenzoyl)-8-oxononanoic acid?
The canonical SMILES for 7-(4-cyanobenzoyl)-8-oxononanoic acid is CC(=O)C(CCCCCC(=O)O)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 7-(4-cyanobenzoyl)-8-oxononanoic acid?
The InChIKey is DYCHFEHRZKBYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(19)15(5-3-2-4-6-16(20)21)17(22)14-9-7-13(11-18)8-10-14/h7-10,15H,2-6H2,1H3,(H,20,21).
What are the key properties of 7-(4-cyanobenzoyl)-8-oxononanoic acid?
7-(4-cyanobenzoyl)-8-oxononanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanobenzoyl)-8-oxononanoic acid is sourced from PubChem (CID 172708638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).