[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate

C45H80O4 — CID 154338142

IUPAC[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C45H80O4/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)48-41-45(8-4,40-11-7-3)42-49-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h16-19,22-25H,5-15,20-21,26-42H2,1-4H3
InChIKeyNPMUIBABWADCCN-UHFFFAOYSA-N
MW685.13 g/mol
LogP14.29
Rot. Bonds36

About [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate

[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate (PubChem CID 154338142) has the molecular formula C45H80O4 and a molecular weight of 685.13 g/mol. Its IUPAC name is [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
PubChem CID154338142
Molecular FormulaC45H80O4
Molecular Weight685.13 g/mol
Exact Mass684.61
IUPAC Name[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C45H80O4/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)48-41-45(8-4,40-11-7-3)42-49-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h16-19,22-25H,5-15,20-21,26-42H2,1-4H3
InChIKeyNPMUIBABWADCCN-UHFFFAOYSA-N
XLogP14.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 137355845
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
CID 90916326
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
propyl icosa-8,11,14-trienoate
CID 54202296
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate?
The IUPAC name of [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate (CID 154338142) is [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate.
What is the SMILES notation for [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate?
The canonical SMILES for [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CCCC)COC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate?
The InChIKey is NPMUIBABWADCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O4/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)48-41-45(8-4,40-11-7-3)42-49-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h16-19,22-25H,5-15,20-21,26-42H2,1-4H3.
What are the key properties of [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate?
[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate has a molecular weight of 685.13 g/mol, XLogP of 14.29, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate is sourced from PubChem (CID 154338142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).