7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid

C22H38F2O4 — CID 67645851

IUPAC7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCC(O)C(F)(F)C(CC(C)C)[C@@H]1CC[C@H](O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H38F2O4/c1-4-9-20(26)22(23,24)18(14-15(2)3)16-12-13-19(25)17(16)10-7-5-6-8-11-21(27)28/h5,7,15-20,25-26H,4,6,8-14H2,1-3H3,(H,27,28)/t16-,17-,18?,19+,20?/m1/s1
InChIKeyODVOJEPJMAVLJW-JAMPWESASA-N
MW404.54 g/mol
LogP5.03
Rot. Bonds13

About 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67645851) has the molecular formula C22H38F2O4 and a molecular weight of 404.54 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67645851
Molecular FormulaC22H38F2O4
Molecular Weight404.54 g/mol
Exact Mass404.27
IUPAC Name7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCC(O)C(F)(F)C(CC(C)C)[C@@H]1CC[C@H](O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H38F2O4/c1-4-9-20(26)22(23,24)18(14-15(2)3)16-12-13-19(25)17(16)10-7-5-6-8-11-21(27)28/h5,7,15-20,25-26H,4,6,8-14H2,1-3H3,(H,27,28)/t16-,17-,18?,19+,20?/m1/s1
InChIKeyODVOJEPJMAVLJW-JAMPWESASA-N
XLogP5.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.03
H-Bond Donors ≤ 53
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 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid (CID 67645851) is 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid is CCCC(O)C(F)(F)C(CC(C)C)[C@@H]1CC[C@H](O)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is ODVOJEPJMAVLJW-JAMPWESASA-N. The full InChI is InChI=1S/C22H38F2O4/c1-4-9-20(26)22(23,24)18(14-15(2)3)16-12-13-19(25)17(16)10-7-5-6-8-11-21(27)28/h5,7,15-20,25-26H,4,6,8-14H2,1-3H3,(H,27,28)/t16-,17-,18?,19+,20?/m1/s1.
What are the key properties of 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 404.54 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-(5,5-difluoro-6-hydroxy-2-methylnonan-4-yl)-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67645851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).