2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid

C20H29F3O4 — CID 56999753

IUPAC2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
SMILESO=C(O)C(O)CCC=CC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F
InChIInChI=1S/C20H29F3O4/c21-20(22,23)14-8-3-1-2-5-9-15-12-13-17(24)16(15)10-6-4-7-11-18(25)19(26)27/h4,6,12,16,18,25H,1-3,5,7-11,13-14H2,(H,26,27)/t16-,18?/m1/s1
InChIKeyNHTBCPJSNDPPAP-PYUWXLGESA-N
MW390.44 g/mol
LogP4.97
Rot. Bonds13

About 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid

2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 56999753) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID56999753
Molecular FormulaC20H29F3O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
SMILESO=C(O)C(O)CCC=CC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F
InChIInChI=1S/C20H29F3O4/c21-20(22,23)14-8-3-1-2-5-9-15-12-13-17(24)16(15)10-6-4-7-11-18(25)19(26)27/h4,6,12,16,18,25H,1-3,5,7-11,13-14H2,(H,26,27)/t16-,18?/m1/s1
InChIKeyNHTBCPJSNDPPAP-PYUWXLGESA-N
XLogP4.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid (CID 56999753) is 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid is O=C(O)C(O)CCC=CC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F.
What is the InChIKey of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is NHTBCPJSNDPPAP-PYUWXLGESA-N. The full InChI is InChI=1S/C20H29F3O4/c21-20(22,23)14-8-3-1-2-5-9-15-12-13-17(24)16(15)10-6-4-7-11-18(25)19(26)27/h4,6,12,16,18,25H,1-3,5,7-11,13-14H2,(H,26,27)/t16-,18?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 56999753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).