(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid

C20H31F2O5P — CID 59963482

IUPAC(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C(OP)CC(=O)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H31F2O5P/c1-2-3-12-20(21,22)18(24)11-10-15-14(16(23)13-17(15)27-28)8-6-4-5-7-9-19(25)26/h4,6,14-15,17H,2-3,5,7-13,28H2,1H3,(H,25,26)/b6-4-/t14?,15-,17?/m1/s1
InChIKeyBFYKZRVTBWUMJF-YKTXNJKDSA-N
MW420.43 g/mol
LogP4.74
Rot. Bonds14

About (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid

(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid (PubChem CID 59963482) has the molecular formula C20H31F2O5P and a molecular weight of 420.43 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
PubChem CID59963482
Molecular FormulaC20H31F2O5P
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C(OP)CC(=O)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H31F2O5P/c1-2-3-12-20(21,22)18(24)11-10-15-14(16(23)13-17(15)27-28)8-6-4-5-7-9-19(25)26/h4,6,14-15,17H,2-3,5,7-13,28H2,1H3,(H,25,26)/b6-4-/t14?,15-,17?/m1/s1
InChIKeyBFYKZRVTBWUMJF-YKTXNJKDSA-N
XLogP4.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557
3-(4-fluoro-3-oxooctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-one
CID 59963451
(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
CID 124643393
(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
CID 67635662
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
methyl 7-[(2R)-2-[2-[2-(5-methoxypentyl)-1,3-dioxolan-2-yl]ethyl]-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 91073148
phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 67577250
7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid
CID 54217293

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid (CID 59963482) is (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(=O)CC[C@H]1C(OP)CC(=O)C1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is BFYKZRVTBWUMJF-YKTXNJKDSA-N. The full InChI is InChI=1S/C20H31F2O5P/c1-2-3-12-20(21,22)18(24)11-10-15-14(16(23)13-17(15)27-28)8-6-4-5-7-9-19(25)26/h4,6,14-15,17H,2-3,5,7-13,28H2,1H3,(H,25,26)/b6-4-/t14?,15-,17?/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 420.43 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59963482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).