(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid

C26H30F2O4 — CID 88615212

IUPAC(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
SMILESCc1cc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C(C)C)c2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C26H30F2O4/c1-15(2)22(8-7-20(29)13-21(30)14-25(31)32)26(18-5-9-23(27)16(3)11-18)19-6-10-24(28)17(4)12-19/h5-12,15,20-21,29-30H,13-14H2,1-4H3,(H,31,32)/b8-7+/t20-,21-/m1/s1
InChIKeyGPKKKJYMEMWZAA-DVFFMCNPSA-N
MW444.52 g/mol
LogP5.18
Rot. Bonds9

About (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid

(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid (PubChem CID 88615212) has the molecular formula C26H30F2O4 and a molecular weight of 444.52 g/mol. Its IUPAC name is (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
PubChem CID88615212
Molecular FormulaC26H30F2O4
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
SMILESCc1cc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C(C)C)c2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C26H30F2O4/c1-15(2)22(8-7-20(29)13-21(30)14-25(31)32)26(18-5-9-23(27)16(3)11-18)19-6-10-24(28)17(4)12-19/h5-12,15,20-21,29-30H,13-14H2,1-4H3,(H,31,32)/b8-7+/t20-,21-/m1/s1
InChIKeyGPKKKJYMEMWZAA-DVFFMCNPSA-N
XLogP5.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid?
The IUPAC name of (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid (CID 88615212) is (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid?
The canonical SMILES for (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid is Cc1cc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C(C)C)c2ccc(F)c(C)c2)ccc1F.
What is the InChIKey of (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid?
The InChIKey is GPKKKJYMEMWZAA-DVFFMCNPSA-N. The full InChI is InChI=1S/C26H30F2O4/c1-15(2)22(8-7-20(29)13-21(30)14-25(31)32)26(18-5-9-23(27)16(3)11-18)19-6-10-24(28)17(4)12-19/h5-12,15,20-21,29-30H,13-14H2,1-4H3,(H,31,32)/b8-7+/t20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid?
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid has a molecular weight of 444.52 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid is sourced from PubChem (CID 88615212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).