(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid

C22H38F2O4 — CID 67578296

IUPAC(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(C)C[C@@H](C)C(F)(F)C(O)CC[C@H]1CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H38F2O4/c1-15(2)14-16(3)22(23,24)20(26)13-11-17-10-12-19(25)18(17)8-6-4-5-7-9-21(27)28/h4,6,15-20,25-26H,5,7-14H2,1-3H3,(H,27,28)/b6-4-/t16-,17-,18-,19+,20?/m1/s1
InChIKeyVKZJZKDIXGZALT-OBEZQAIKSA-N
MW404.54 g/mol
LogP5.03
Rot. Bonds13

About (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67578296) has the molecular formula C22H38F2O4 and a molecular weight of 404.54 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67578296
Molecular FormulaC22H38F2O4
Molecular Weight404.54 g/mol
Exact Mass404.27
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(C)C[C@@H](C)C(F)(F)C(O)CC[C@H]1CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H38F2O4/c1-15(2)14-16(3)22(23,24)20(26)13-11-17-10-12-19(25)18(17)8-6-4-5-7-9-21(27)28/h4,6,15-20,25-26H,5,7-14H2,1-3H3,(H,27,28)/b6-4-/t16-,17-,18-,19+,20?/m1/s1
InChIKeyVKZJZKDIXGZALT-OBEZQAIKSA-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 (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid (CID 67578296) is (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid is CC(C)C[C@@H](C)C(F)(F)C(O)CC[C@H]1CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is VKZJZKDIXGZALT-OBEZQAIKSA-N. The full InChI is InChI=1S/C22H38F2O4/c1-15(2)14-16(3)22(23,24)20(26)13-11-17-10-12-19(25)18(17)8-6-4-5-7-9-21(27)28/h4,6,15-20,25-26H,5,7-14H2,1-3H3,(H,27,28)/b6-4-/t16-,17-,18-,19+,20?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-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 (Z)-7-[(1R,2R,5S)-2-[(5R)-4,4-difluoro-3-hydroxy-5,7-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67578296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).