(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid

C19H21FO4 — CID 46872409

IUPAC(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid
SMILESO=C(O)CCC[C@@H](O)C#C/C=C/C=C/[C@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C19H21FO4/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)/b2-1+,7-4+/t17-,18-/m0/s1
InChIKeyZSFKNYOALSHFGH-RVFILOEOSA-N
MW332.37 g/mol
LogP2.46
Rot. Bonds8

About (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid

(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid (PubChem CID 46872409) has the molecular formula C19H21FO4 and a molecular weight of 332.37 g/mol. Its IUPAC name is (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid.

Molecular Properties

Compound Name(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid
PubChem CID46872409
Molecular FormulaC19H21FO4
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid
SMILESO=C(O)CCC[C@@H](O)C#C/C=C/C=C/[C@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C19H21FO4/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)/b2-1+,7-4+/t17-,18-/m0/s1
InChIKeyZSFKNYOALSHFGH-RVFILOEOSA-N
XLogP2.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid?
The IUPAC name of (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid (CID 46872409) is (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid.
What is the SMILES notation for (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid?
The canonical SMILES for (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid is O=C(O)CCC[C@@H](O)C#C/C=C/C=C/[C@H](O)Cc1ccc(F)cc1.
What is the InChIKey of (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid?
The InChIKey is ZSFKNYOALSHFGH-RVFILOEOSA-N. The full InChI is InChI=1S/C19H21FO4/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)/b2-1+,7-4+/t17-,18-/m0/s1.
What are the key properties of (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid?
(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid has a molecular weight of 332.37 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid is sourced from PubChem (CID 46872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).