9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid

C22H40O3 — CID 70636400

IUPAC9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid
SMILESCCCCCCCC(O)[C@H]1C=CC[C@@H]1CCCCCCCCC(=O)O
InChIInChI=1S/C22H40O3/c1-2-3-4-7-11-17-21(23)20-16-13-15-19(20)14-10-8-5-6-9-12-18-22(24)25/h13,16,19-21,23H,2-12,14-15,17-18H2,1H3,(H,24,25)/t19-,20-,21?/m0/s1
InChIKeyAMAOEQIEMJBDMD-AHTKWCMKSA-N
MW352.56 g/mol
LogP6.11
Rot. Bonds16

About 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid

9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid (PubChem CID 70636400) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid.

Molecular Properties

Compound Name9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid
PubChem CID70636400
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid
SMILESCCCCCCCC(O)[C@H]1C=CC[C@@H]1CCCCCCCCC(=O)O
InChIInChI=1S/C22H40O3/c1-2-3-4-7-11-17-21(23)20-16-13-15-19(20)14-10-8-5-6-9-12-18-22(24)25/h13,16,19-21,23H,2-12,14-15,17-18H2,1H3,(H,24,25)/t19-,20-,21?/m0/s1
InChIKeyAMAOEQIEMJBDMD-AHTKWCMKSA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313
dodecane-1,1-diol;hexanedioic acid
CID 160695318
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid?
The IUPAC name of 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid (CID 70636400) is 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid.
What is the SMILES notation for 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid?
The canonical SMILES for 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid is CCCCCCCC(O)[C@H]1C=CC[C@@H]1CCCCCCCCC(=O)O.
What is the InChIKey of 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid?
The InChIKey is AMAOEQIEMJBDMD-AHTKWCMKSA-N. The full InChI is InChI=1S/C22H40O3/c1-2-3-4-7-11-17-21(23)20-16-13-15-19(20)14-10-8-5-6-9-12-18-22(24)25/h13,16,19-21,23H,2-12,14-15,17-18H2,1H3,(H,24,25)/t19-,20-,21?/m0/s1.
What are the key properties of 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid?
9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid has a molecular weight of 352.56 g/mol, XLogP of 6.11, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid is sourced from PubChem (CID 70636400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).