(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C23H37BO5 — CID 53231487

IUPAC(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1COB(O)OC1
InChIInChI=1S/C23H37BO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-22-20-27-24(26)28-21-22/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyOSRZATOONNUCBT-DOFZRALJSA-N
MW404.36 g/mol
LogP5.07
Rot. Bonds15

About (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 53231487) has the molecular formula C23H37BO5 and a molecular weight of 404.36 g/mol. Its IUPAC name is (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID53231487
Molecular FormulaC23H37BO5
Molecular Weight404.36 g/mol
Exact Mass404.27
IUPAC Name(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1COB(O)OC1
InChIInChI=1S/C23H37BO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-22-20-27-24(26)28-21-22/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyOSRZATOONNUCBT-DOFZRALJSA-N
XLogP5.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
trimethylsilyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 5366427
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 53231487) is (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1COB(O)OC1.
What is the InChIKey of (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is OSRZATOONNUCBT-DOFZRALJSA-N. The full InChI is InChI=1S/C23H37BO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-22-20-27-24(26)28-21-22/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 404.36 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 53231487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).