(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid

C22H36F2O5 — CID 67635662

IUPAC(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1C(C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H36F2O5/c1-2-3-14-22(23,24)20(27)13-12-17-16(18(25)15-19(17)26)10-8-6-4-5-7-9-11-21(28)29/h6,8,16-19,25-26H,2-5,7,9-15H2,1H3,(H,28,29)/b8-6-/t16?,17-,18+,19-/m1/s1
InChIKeyLZUYAQRJACBBHE-AHLHYYNWSA-N
MW418.52 g/mol
LogP4.50
Rot. Bonds15

About (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid

(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid (PubChem CID 67635662) has the molecular formula C22H36F2O5 and a molecular weight of 418.52 g/mol. Its IUPAC name is (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid.

Molecular Properties

Compound Name(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
PubChem CID67635662
Molecular FormulaC22H36F2O5
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1C(C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H36F2O5/c1-2-3-14-22(23,24)20(27)13-12-17-16(18(25)15-19(17)26)10-8-6-4-5-7-9-11-21(28)29/h6,8,16-19,25-26H,2-5,7,9-15H2,1H3,(H,28,29)/b8-6-/t16?,17-,18+,19-/m1/s1
InChIKeyLZUYAQRJACBBHE-AHLHYYNWSA-N
XLogP4.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963482
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406

Frequently Asked Questions

What is the IUPAC name of (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid?
The IUPAC name of (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid (CID 67635662) is (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid.
What is the SMILES notation for (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid?
The canonical SMILES for (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid is CCCCC(F)(F)C(=O)CC[C@@H]1C(C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid?
The InChIKey is LZUYAQRJACBBHE-AHLHYYNWSA-N. The full InChI is InChI=1S/C22H36F2O5/c1-2-3-14-22(23,24)20(27)13-12-17-16(18(25)15-19(17)26)10-8-6-4-5-7-9-11-21(28)29/h6,8,16-19,25-26H,2-5,7,9-15H2,1H3,(H,28,29)/b8-6-/t16?,17-,18+,19-/m1/s1.
What are the key properties of (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid?
(Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid has a molecular weight of 418.52 g/mol, XLogP of 4.50, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-[(2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-dihydroxycyclopentyl]non-7-enoic acid is sourced from PubChem (CID 67635662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).