[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate

C37H64O6 — CID 90916326

IUPAC[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)C(O)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C37H64O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-26-29-34(38)37(41,32-42-35(39)30-27-23-11-8-5-2)33-43-36(40)31-28-24-12-9-6-3/h7,10,14-15,17-18,41H,4-6,8-9,11-13,16,19-33H2,1-3H3
InChIKeyPTZSSOTYCLBZJV-UHFFFAOYSA-N
MW604.91 g/mol
LogP9.68
Rot. Bonds30

About [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate

[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate (PubChem CID 90916326) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate.

Molecular Properties

Compound Name[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
PubChem CID90916326
Molecular FormulaC37H64O6
Molecular Weight604.91 g/mol
Exact Mass604.47
IUPAC Name[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)C(O)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C37H64O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-26-29-34(38)37(41,32-42-35(39)30-27-23-11-8-5-2)33-43-36(40)31-28-24-12-9-6-3/h7,10,14-15,17-18,41H,4-6,8-9,11-13,16,19-33H2,1-3H3
InChIKeyPTZSSOTYCLBZJV-UHFFFAOYSA-N
XLogP9.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate with MolForge

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Related Compounds

decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
CID 154338142
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
CID 131801797
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801731
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
CID 131801795
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801977
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801966

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate?
The IUPAC name of [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate (CID 90916326) is [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate.
What is the SMILES notation for [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate?
The canonical SMILES for [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate is CCC=CCC=CCC=CCCCCCCCC(=O)C(O)(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate?
The InChIKey is PTZSSOTYCLBZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-26-29-34(38)37(41,32-42-35(39)30-27-23-11-8-5-2)33-43-36(40)31-28-24-12-9-6-3/h7,10,14-15,17-18,41H,4-6,8-9,11-13,16,19-33H2,1-3H3.
What are the key properties of [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate?
[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate has a molecular weight of 604.91 g/mol, XLogP of 9.68, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate is sourced from PubChem (CID 90916326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).