8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid

C22H36O4 — CID 21403608

IUPAC8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
SMILESCCCCCCC(O)/C=C/C1CCC(O)C1CC#CCCCCC(=O)O
InChIInChI=1S/C22H36O4/c1-2-3-4-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-5-7-10-13-22(25)26/h14,16,18-21,23-24H,2-5,7-8,10-13,15,17H2,1H3,(H,25,26)/b16-14+
InChIKeyPQBJQIMGZFXKRN-JQIJEIRASA-N
MW364.53 g/mol
LogP4.30
Rot. Bonds12

About 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid

8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid (PubChem CID 21403608) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid.

Molecular Properties

Compound Name8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
PubChem CID21403608
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
SMILESCCCCCCC(O)/C=C/C1CCC(O)C1CC#CCCCCC(=O)O
InChIInChI=1S/C22H36O4/c1-2-3-4-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-5-7-10-13-22(25)26/h14,16,18-21,23-24H,2-5,7-8,10-13,15,17H2,1H3,(H,25,26)/b16-14+
InChIKeyPQBJQIMGZFXKRN-JQIJEIRASA-N
XLogP4.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
CID 21403683
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
(1S,2R,3R)-3-(3-hydroxydec-1-enyl)-2-(6-methyloctyl)cyclopentan-1-ol
CID 70547983
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid?
The IUPAC name of 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid (CID 21403608) is 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid.
What is the SMILES notation for 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid?
The canonical SMILES for 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid is CCCCCCC(O)/C=C/C1CCC(O)C1CC#CCCCCC(=O)O.
What is the InChIKey of 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid?
The InChIKey is PQBJQIMGZFXKRN-JQIJEIRASA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-5-7-10-13-22(25)26/h14,16,18-21,23-24H,2-5,7-8,10-13,15,17H2,1H3,(H,25,26)/b16-14+.
What are the key properties of 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid?
8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid has a molecular weight of 364.53 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid is sourced from PubChem (CID 21403608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).