(Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C20H31FO4 — CID 6439854

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(F)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H31FO4/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15?,16-,17-,19-/m1/s1
InChIKeyNYMVAZYCTAFPMH-COHNOYJASA-N
MW354.46 g/mol
LogP4.23
Rot. Bonds12

About (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 6439854) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID6439854
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(F)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H31FO4/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15?,16-,17-,19-/m1/s1
InChIKeyNYMVAZYCTAFPMH-COHNOYJASA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.23
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,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 6439854) is (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(F)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is NYMVAZYCTAFPMH-COHNOYJASA-N. The full InChI is InChI=1S/C20H31FO4/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15?,16-,17-,19-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 354.46 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E)-3-fluorooct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 6439854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).