(Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C21H33FO4 — CID 12888707

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H33FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,12-13,15-19,23H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5-,13-12+/t15-,16+,17-,18-,19-/m1/s1
InChIKeyRDFCXKMECYFWQW-RLYHRQMHSA-N
MW368.49 g/mol
LogP4.47
Rot. Bonds12

About (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 12888707) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID12888707
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H33FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,12-13,15-19,23H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5-,13-12+/t15-,16+,17-,18-,19-/m1/s1
InChIKeyRDFCXKMECYFWQW-RLYHRQMHSA-N
XLogP4.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.47
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,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 12888707) is (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is RDFCXKMECYFWQW-RLYHRQMHSA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,12-13,15-19,23H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5-,13-12+/t15-,16+,17-,18-,19-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 368.49 g/mol, XLogP of 4.47, 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,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12888707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).