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

C22H35FO4 — CID 42607141

IUPAC(Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@@H](F)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H35FO4/c1-4-5-14-22(2,3)20(25)13-12-16-17(19(24)15-18(16)23)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18+,20-/m1/s1
InChIKeyFRTNRRXTHBCJRK-MBNOUSKYSA-N
MW382.52 g/mol
LogP4.86
Rot. Bonds12

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

(Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 42607141) has the molecular formula C22H35FO4 and a molecular weight of 382.52 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID42607141
Molecular FormulaC22H35FO4
Molecular Weight382.52 g/mol
Exact Mass382.25
IUPAC Name(Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@@H](F)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H35FO4/c1-4-5-14-22(2,3)20(25)13-12-16-17(19(24)15-18(16)23)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18+,20-/m1/s1
InChIKeyFRTNRRXTHBCJRK-MBNOUSKYSA-N
XLogP4.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.86
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,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 42607141) is (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@@H](F)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is FRTNRRXTHBCJRK-MBNOUSKYSA-N. The full InChI is InChI=1S/C22H35FO4/c1-4-5-14-22(2,3)20(25)13-12-16-17(19(24)15-18(16)23)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18+,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 382.52 g/mol, XLogP of 4.86, 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,3S)-3-fluoro-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 42607141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).