7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid

C22H37NO4 — CID 54358864

IUPAC7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C)(O)CCC1C(CCCCCCC(=O)O)C(=O)C[C@@H]1C#N
InChIInChI=1S/C22H37NO4/c1-3-4-9-13-22(2,27)14-12-18-17(16-23)15-20(24)19(18)10-7-5-6-8-11-21(25)26/h17-19,27H,3-15H2,1-2H3,(H,25,26)/t17-,18?,19?,22?/m1/s1
InChIKeyULBBEWQIYMMPKK-GFBUDZSGSA-N
MW379.54 g/mol
LogP4.87
Rot. Bonds14

About 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid

7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 54358864) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID54358864
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C)(O)CCC1C(CCCCCCC(=O)O)C(=O)C[C@@H]1C#N
InChIInChI=1S/C22H37NO4/c1-3-4-9-13-22(2,27)14-12-18-17(16-23)15-20(24)19(18)10-7-5-6-8-11-21(25)26/h17-19,27H,3-15H2,1-2H3,(H,25,26)/t17-,18?,19?,22?/m1/s1
InChIKeyULBBEWQIYMMPKK-GFBUDZSGSA-N
XLogP4.87
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid (CID 54358864) is 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid is CCCCCC(C)(O)CCC1C(CCCCCCC(=O)O)C(=O)C[C@@H]1C#N.
What is the InChIKey of 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is ULBBEWQIYMMPKK-GFBUDZSGSA-N. The full InChI is InChI=1S/C22H37NO4/c1-3-4-9-13-22(2,27)14-12-18-17(16-23)15-20(24)19(18)10-7-5-6-8-11-21(25)26/h17-19,27H,3-15H2,1-2H3,(H,25,26)/t17-,18?,19?,22?/m1/s1.
What are the key properties of 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid?
7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 379.54 g/mol, XLogP of 4.87, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54358864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).