sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate

C19H20FNaO4 — CID 45275266

IUPACsodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
SMILESO=C([O-])CCC[C@H](O)C#C/C=C/C=C/[C@H](O)Cc1ccc(F)cc1.[Na+]
InChIInChI=1S/C19H21FO4.Na/c20-16-12-10-15(11-13-16)14-18(22)7-4-2-1-3-6-17(21)8-5-9-19(23)24;/h1-2,4,7,10-13,17-18,21-22H,5,8-9,14H2,(H,23,24);/q;+1/p-1/b2-1+,7-4+;/t17-,18+;/m1./s1
InChIKeyWUWYAJUPZUHNMK-MXTUJDEESA-M
MW354.35 g/mol
LogP-1.87
Rot. Bonds8

About sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate

sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate (PubChem CID 45275266) has the molecular formula C19H20FNaO4 and a molecular weight of 354.35 g/mol. Its IUPAC name is sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate.

Molecular Properties

Compound Namesodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
PubChem CID45275266
Molecular FormulaC19H20FNaO4
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Namesodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
SMILESO=C([O-])CCC[C@H](O)C#C/C=C/C=C/[C@H](O)Cc1ccc(F)cc1.[Na+]
InChIInChI=1S/C19H21FO4.Na/c20-16-12-10-15(11-13-16)14-18(22)7-4-2-1-3-6-17(21)8-5-9-19(23)24;/h1-2,4,7,10-13,17-18,21-22H,5,8-9,14H2,(H,23,24);/q;+1/p-1/b2-1+,7-4+;/t17-,18+;/m1./s1
InChIKeyWUWYAJUPZUHNMK-MXTUJDEESA-M
XLogP-1.87
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
The IUPAC name of sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate (CID 45275266) is sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate.
What is the SMILES notation for sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
The canonical SMILES for sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate is O=C([O-])CCC[C@H](O)C#C/C=C/C=C/[C@H](O)Cc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
The InChIKey is WUWYAJUPZUHNMK-MXTUJDEESA-M. The full InChI is InChI=1S/C19H21FO4.Na/c20-16-12-10-15(11-13-16)14-18(22)7-4-2-1-3-6-17(21)8-5-9-19(23)24;/h1-2,4,7,10-13,17-18,21-22H,5,8-9,14H2,(H,23,24);/q;+1/p-1/b2-1+,7-4+;/t17-,18+;/m1./s1.
What are the key properties of sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate has a molecular weight of 354.35 g/mol, XLogP of -1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate is sourced from PubChem (CID 45275266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).