(Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid

C21H30F2O4 — CID 42606913

IUPAC(Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C1CC(=O)[C@H](C/C=C\CCC(F)(F)C(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C21H30F2O4/c1-3-4-6-9-16(24)11-12-17-15(2)14-19(25)18(17)10-7-5-8-13-21(22,23)20(26)27/h5,7,11-12,16-18,24H,2-4,6,8-10,13-14H2,1H3,(H,26,27)/b7-5-,12-11+/t16-,17-,18+/m0/s1
InChIKeyCACTWYOWZWSFKT-NTYFHXFLSA-N
MW384.46 g/mol
LogP4.69
Rot. Bonds12

About (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid

(Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 42606913) has the molecular formula C21H30F2O4 and a molecular weight of 384.46 g/mol. Its IUPAC name is (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID42606913
Molecular FormulaC21H30F2O4
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name(Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C1CC(=O)[C@H](C/C=C\CCC(F)(F)C(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C21H30F2O4/c1-3-4-6-9-16(24)11-12-17-15(2)14-19(25)18(17)10-7-5-8-13-21(22,23)20(26)27/h5,7,11-12,16-18,24H,2-4,6,8-10,13-14H2,1H3,(H,26,27)/b7-5-,12-11+/t16-,17-,18+/m0/s1
InChIKeyCACTWYOWZWSFKT-NTYFHXFLSA-N
XLogP4.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.69
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)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid (CID 42606913) is (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid is C=C1CC(=O)[C@H](C/C=C\CCC(F)(F)C(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is CACTWYOWZWSFKT-NTYFHXFLSA-N. The full InChI is InChI=1S/C21H30F2O4/c1-3-4-6-9-16(24)11-12-17-15(2)14-19(25)18(17)10-7-5-8-13-21(22,23)20(26)27/h5,7,11-12,16-18,24H,2-4,6,8-10,13-14H2,1H3,(H,26,27)/b7-5-,12-11+/t16-,17-,18+/m0/s1.
What are the key properties of (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 384.46 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-difluoro-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 42606913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).