[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

C32H52O5 — CID 138680214

IUPAC[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O[C@H](CC)C(=O)OC(C)(C)C
InChIInChI=1S/C32H52O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-35-28(8-2)30(33)36-29(9-3)31(34)37-32(4,5)6/h10-11,13-14,16-17,19-20,22-23,28-29H,7-9,12,15,18,21,24-27H2,1-6H3/b11-10-,14-13-,17-16-,20-19-,23-22-/t28?,29-/m1/s1
InChIKeyWBYGBBOQAVBTGL-ZWGOXYDESA-N
MW516.76 g/mol
LogP8.37
Rot. Bonds20

About [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (PubChem CID 138680214) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

Molecular Properties

Compound Name[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
PubChem CID138680214
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O[C@H](CC)C(=O)OC(C)(C)C
InChIInChI=1S/C32H52O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-35-28(8-2)30(33)36-29(9-3)31(34)37-32(4,5)6/h10-11,13-14,16-17,19-20,22-23,28-29H,7-9,12,15,18,21,24-27H2,1-6H3/b11-10-,14-13-,17-16-,20-19-,23-22-/t28?,29-/m1/s1
InChIKeyWBYGBBOQAVBTGL-ZWGOXYDESA-N
XLogP8.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
The IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (CID 138680214) is [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.
What is the SMILES notation for [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
The canonical SMILES for [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O[C@H](CC)C(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
The InChIKey is WBYGBBOQAVBTGL-ZWGOXYDESA-N. The full InChI is InChI=1S/C32H52O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-35-28(8-2)30(33)36-29(9-3)31(34)37-32(4,5)6/h10-11,13-14,16-17,19-20,22-23,28-29H,7-9,12,15,18,21,24-27H2,1-6H3/b11-10-,14-13-,17-16-,20-19-,23-22-/t28?,29-/m1/s1.
What are the key properties of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate has a molecular weight of 516.76 g/mol, XLogP of 8.37, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is sourced from PubChem (CID 138680214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).