(5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid

C32H47FO4 — CID 142827772

IUPAC(5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid
SMILESCCCC(/C(=C(/C=C/[C@@H](O)CC(O)CC(=O)O)C(=C(C)CC)C(C)C)c1ccc(F)cc1)=C(/C)C(C)C
InChIInChI=1S/C32H47FO4/c1-9-11-28(23(8)20(3)4)32(24-12-14-25(33)15-13-24)29(31(21(5)6)22(7)10-2)17-16-26(34)18-27(35)19-30(36)37/h12-17,20-21,26-27,34-35H,9-11,18-19H2,1-8H3,(H,36,37)/b17-16+,28-23+,31-22?,32-29-/t26-,27?/m1/s1
InChIKeyNYXNWPGEJGUZNE-HPXTYYFSSA-N
MW514.72 g/mol
LogP7.88
Rot. Bonds14

About (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid

(5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid (PubChem CID 142827772) has the molecular formula C32H47FO4 and a molecular weight of 514.72 g/mol. Its IUPAC name is (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid.

Molecular Properties

Compound Name(5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid
PubChem CID142827772
Molecular FormulaC32H47FO4
Molecular Weight514.72 g/mol
Exact Mass514.35
IUPAC Name(5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid
SMILESCCCC(/C(=C(/C=C/[C@@H](O)CC(O)CC(=O)O)C(=C(C)CC)C(C)C)c1ccc(F)cc1)=C(/C)C(C)C
InChIInChI=1S/C32H47FO4/c1-9-11-28(23(8)20(3)4)32(24-12-14-25(33)15-13-24)29(31(21(5)6)22(7)10-2)17-16-26(34)18-27(35)19-30(36)37/h12-17,20-21,26-27,34-35H,9-11,18-19H2,1-8H3,(H,36,37)/b17-16+,28-23+,31-22?,32-29-/t26-,27?/m1/s1
InChIKeyNYXNWPGEJGUZNE-HPXTYYFSSA-N
XLogP7.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
CID 15077087
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
CID 88615212
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 91928898
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658
9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid
CID 54490782
(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
CID 14723972
(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70263614
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57274137
(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
CID 143655711
(E)-7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14975618

Frequently Asked Questions

What is the IUPAC name of (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid?
The IUPAC name of (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid (CID 142827772) is (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid.
What is the SMILES notation for (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid?
The canonical SMILES for (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid is CCCC(/C(=C(/C=C/[C@@H](O)CC(O)CC(=O)O)C(=C(C)CC)C(C)C)c1ccc(F)cc1)=C(/C)C(C)C.
What is the InChIKey of (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid?
The InChIKey is NYXNWPGEJGUZNE-HPXTYYFSSA-N. The full InChI is InChI=1S/C32H47FO4/c1-9-11-28(23(8)20(3)4)32(24-12-14-25(33)15-13-24)29(31(21(5)6)22(7)10-2)17-16-26(34)18-27(35)19-30(36)37/h12-17,20-21,26-27,34-35H,9-11,18-19H2,1-8H3,(H,36,37)/b17-16+,28-23+,31-22?,32-29-/t26-,27?/m1/s1.
What are the key properties of (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid?
(5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid has a molecular weight of 514.72 g/mol, XLogP of 7.88, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8Z,10E)-8-(2,4-dimethylhex-3-en-3-yl)-9-(4-fluorophenyl)-3,5-dihydroxy-11,12-dimethyl-10-propyltrideca-6,8,10-trienoic acid is sourced from PubChem (CID 142827772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).