sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate

C20H18FNaO4 — CID 45275480

IUPACsodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate
SMILESO=C([O-])CC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccc(F)cc1.[Na+]
InChIInChI=1S/C20H19FO4.Na/c21-17-12-10-16(11-13-17)6-5-9-18(22)7-3-1-2-4-8-19(23)14-15-20(24)25;/h1-3,7,10-13,18-19,22-23H,9,14-15H2,(H,24,25);/q;+1/p-1/b2-1+,7-3+;/t18-,19+;/m0./s1
InChIKeyHIEVOTBVZNCNOO-MJNMRHPESA-M
MW364.35 g/mol
LogP-2.06
Rot. Bonds6

About sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate

sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate (PubChem CID 45275480) has the molecular formula C20H18FNaO4 and a molecular weight of 364.35 g/mol. Its IUPAC name is sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate.

Molecular Properties

Compound Namesodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate
PubChem CID45275480
Molecular FormulaC20H18FNaO4
Molecular Weight364.35 g/mol
Exact Mass364.11
IUPAC Namesodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate
SMILESO=C([O-])CC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccc(F)cc1.[Na+]
InChIInChI=1S/C20H19FO4.Na/c21-17-12-10-16(11-13-17)6-5-9-18(22)7-3-1-2-4-8-19(23)14-15-20(24)25;/h1-3,7,10-13,18-19,22-23H,9,14-15H2,(H,24,25);/q;+1/p-1/b2-1+,7-3+;/t18-,19+;/m0./s1
InChIKeyHIEVOTBVZNCNOO-MJNMRHPESA-M
XLogP-2.06
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-2.06
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 (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate?
The IUPAC name of sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate (CID 45275480) is sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate.
What is the SMILES notation for sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate?
The canonical SMILES for sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate is O=C([O-])CC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate?
The InChIKey is HIEVOTBVZNCNOO-MJNMRHPESA-M. The full InChI is InChI=1S/C20H19FO4.Na/c21-17-12-10-16(11-13-17)6-5-9-18(22)7-3-1-2-4-8-19(23)14-15-20(24)25;/h1-3,7,10-13,18-19,22-23H,9,14-15H2,(H,24,25);/q;+1/p-1/b2-1+,7-3+;/t18-,19+;/m0./s1.
What are the key properties of sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate?
sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate has a molecular weight of 364.35 g/mol, XLogP of -2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate is sourced from PubChem (CID 45275480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).