(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid

C23H32O3 — CID 131769804

IUPAC(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid
SMILESCCC1C=C1C/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C23H32O3/c1-2-20-19-21(20)15-13-14-17-22(24)16-11-9-7-5-3-4-6-8-10-12-18-23(25)26/h3-4,7-11,13-14,16,19-20,22,24H,2,5-6,12,15,17-18H2,1H3,(H,25,26)/b4-3-,9-7+,10-8-,14-13-,16-11+
InChIKeyCWSPVLXISZCJGY-YUMKVNNGSA-N
MW356.51 g/mol
LogP5.52
Rot. Bonds14

About (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid

(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid (PubChem CID 131769804) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid.

Molecular Properties

Compound Name(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid
PubChem CID131769804
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid
SMILESCCC1C=C1C/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C23H32O3/c1-2-20-19-21(20)15-13-14-17-22(24)16-11-9-7-5-3-4-6-8-10-12-18-23(25)26/h3-4,7-11,13-14,16,19-20,22,24H,2,5-6,12,15,17-18H2,1H3,(H,25,26)/b4-3-,9-7+,10-8-,14-13-,16-11+
InChIKeyCWSPVLXISZCJGY-YUMKVNNGSA-N
XLogP5.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid?
The IUPAC name of (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid (CID 131769804) is (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid.
What is the SMILES notation for (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid?
The canonical SMILES for (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid is CCC1C=C1C/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\CCC(=O)O.
What is the InChIKey of (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid?
The InChIKey is CWSPVLXISZCJGY-YUMKVNNGSA-N. The full InChI is InChI=1S/C23H32O3/c1-2-20-19-21(20)15-13-14-17-22(24)16-11-9-7-5-3-4-6-8-10-12-18-23(25)26/h3-4,7-11,13-14,16,19-20,22,24H,2,5-6,12,15,17-18H2,1H3,(H,25,26)/b4-3-,9-7+,10-8-,14-13-,16-11+.
What are the key properties of (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid?
(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid has a molecular weight of 356.51 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-pentaenoic acid is sourced from PubChem (CID 131769804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).