2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

C21H35NO4 — CID 22801169

IUPAC2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)[C@@H]1C(=O)C[C@@H](C#N)[C@@H]1CC[C@@H](O)CCCCC
InChIInChI=1S/C21H35NO4/c1-3-5-7-9-16(23)11-12-17-15(14-22)13-19(24)20(17)18(21(25)26)10-8-6-4-2/h15-18,20,23H,3-13H2,1-2H3,(H,25,26)/t15-,16-,17-,18?,20+/m0/s1
InChIKeyPWDVHKWCMOBSTJ-ABZWTPRMSA-N
MW365.51 g/mol
LogP4.33
Rot. Bonds13

About 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 22801169) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID22801169
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)[C@@H]1C(=O)C[C@@H](C#N)[C@@H]1CC[C@@H](O)CCCCC
InChIInChI=1S/C21H35NO4/c1-3-5-7-9-16(23)11-12-17-15(14-22)13-19(24)20(17)18(21(25)26)10-8-6-4-2/h15-18,20,23H,3-13H2,1-2H3,(H,25,26)/t15-,16-,17-,18?,20+/m0/s1
InChIKeyPWDVHKWCMOBSTJ-ABZWTPRMSA-N
XLogP4.33
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid
CID 71580963
methyl (1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentanecarboxylate
CID 86575783
2-(2-Cyano-3-methoxycarbonyl-5-oxocyclopentyl)acetic acid
CID 20334516
2-(6'-Carbomethoxyhexyl)-3-cyano-4-hydroxy-cyclopentanone
CID 21541490
Ethyl 7-[2-cyano-3,5-bis(hydroxymethyl)cyclopentyl]heptanoate
CID 21553475
2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
CID 22798414
7-[(3S)-3-cyano-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 54358864
7-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 57878717
methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate
CID 59963399
7-[(1S,2R,3R,5S)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 66909353
7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 67951864
2-[(2S,3S)-2-cyano-3-methoxycarbonyl-5-oxocyclopentyl]acetic acid
CID 68123902

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid (CID 22801169) is 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid is CCCCCC(C(=O)O)[C@@H]1C(=O)C[C@@H](C#N)[C@@H]1CC[C@@H](O)CCCCC.
What is the InChIKey of 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PWDVHKWCMOBSTJ-ABZWTPRMSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-5-7-9-16(23)11-12-17-15(14-22)13-19(24)20(17)18(21(25)26)10-8-6-4-2/h15-18,20,23H,3-13H2,1-2H3,(H,25,26)/t15-,16-,17-,18?,20+/m0/s1.
What are the key properties of 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 365.51 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22801169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).