7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C22H34O5 — CID 54338401

IUPAC7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCC
InChIInChI=1S/C22H34O5/c1-3-5-15-22(27,4-2)16-9-10-17-13-14-19(23)18(17)11-7-6-8-12-20(24)21(25)26/h4,6-7,9-10,17-18,20,24,27H,2-3,5,8,11-16H2,1H3,(H,25,26)/t17-,18+,20?,22?/m0/s1
InChIKeyTXEINDQAWBUGDV-RBBFLIRBSA-N
MW378.51 g/mol
LogP3.81
Rot. Bonds13

About 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54338401) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54338401
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCC
InChIInChI=1S/C22H34O5/c1-3-5-15-22(27,4-2)16-9-10-17-13-14-19(23)18(17)11-7-6-8-12-20(24)21(25)26/h4,6-7,9-10,17-18,20,24,27H,2-3,5,8,11-16H2,1H3,(H,25,26)/t17-,18+,20?,22?/m0/s1
InChIKeyTXEINDQAWBUGDV-RBBFLIRBSA-N
XLogP3.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54338401) is 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCC.
What is the InChIKey of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is TXEINDQAWBUGDV-RBBFLIRBSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-5-15-22(27,4-2)16-9-10-17-13-14-19(23)18(17)11-7-6-8-12-20(24)21(25)26/h4,6-7,9-10,17-18,20,24,27H,2-3,5,8,11-16H2,1H3,(H,25,26)/t17-,18+,20?,22?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54338401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).