ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid

C22H32O5 — CID 91433711

IUPACethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid
SMILESCC.CC[C@@H](O)/C=C/C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H26O5.C2H6/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;1-2/h3-4,6,8,11-12,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);1-2H3/b4-3+,11-8+,12-6+;/t17-,18+,19-;/m1./s1
InChIKeyZEZLHBPVSBJSCT-ZAPBWAIISA-N
MW376.49 g/mol
LogP2.83
Rot. Bonds9

About ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid

ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid (PubChem CID 91433711) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid.

Molecular Properties

Compound Nameethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid
PubChem CID91433711
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Nameethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid
SMILESCC.CC[C@@H](O)/C=C/C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H26O5.C2H6/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;1-2/h3-4,6,8,11-12,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);1-2H3/b4-3+,11-8+,12-6+;/t17-,18+,19-;/m1./s1
InChIKeyZEZLHBPVSBJSCT-ZAPBWAIISA-N
XLogP2.83
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.83
H-Bond Donors ≤ 54
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 ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid?
The IUPAC name of ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid (CID 91433711) is ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid.
What is the SMILES notation for ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid?
The canonical SMILES for ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid is CC.CC[C@@H](O)/C=C/C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)O.
What is the InChIKey of ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid?
The InChIKey is ZEZLHBPVSBJSCT-ZAPBWAIISA-N. The full InChI is InChI=1S/C20H26O5.C2H6/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;1-2/h3-4,6,8,11-12,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);1-2H3/b4-3+,11-8+,12-6+;/t17-,18+,19-;/m1./s1.
What are the key properties of ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid?
ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid has a molecular weight of 376.49 g/mol, XLogP of 2.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid is sourced from PubChem (CID 91433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).