(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid

C20H29F3O4 — CID 70389932

IUPAC(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC=C1CCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H29F3O4/c21-20(22,23)14-6-5-7-16(24)12-10-15-11-13-18(25)17(15)8-3-1-2-4-9-19(26)27/h1,3,11,16-17,24H,2,4-10,12-14H2,(H,26,27)/b3-1-/t16?,17-/m1/s1
InChIKeyMTUKNOXDVYKSPK-YTMHQBFRSA-N
MW390.44 g/mol
LogP4.97
Rot. Bonds13

About (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70389932) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID70389932
Molecular FormulaC20H29F3O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC=C1CCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H29F3O4/c21-20(22,23)14-6-5-7-16(24)12-10-15-11-13-18(25)17(15)8-3-1-2-4-9-19(26)27/h1,3,11,16-17,24H,2,4-10,12-14H2,(H,26,27)/b3-1-/t16?,17-/m1/s1
InChIKeyMTUKNOXDVYKSPK-YTMHQBFRSA-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 (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid (CID 70389932) is (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)CC=C1CCC(O)CCCCC(F)(F)F.
What is the InChIKey of (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is MTUKNOXDVYKSPK-YTMHQBFRSA-N. The full InChI is InChI=1S/C20H29F3O4/c21-20(22,23)14-6-5-7-16(24)12-10-15-11-13-18(25)17(15)8-3-1-2-4-9-19(26)27/h1,3,11,16-17,24H,2,4-10,12-14H2,(H,26,27)/b3-1-/t16?,17-/m1/s1.
What are the key properties of (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)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 (Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70389932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).