[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate

C40H75NO5 — CID 70936310

IUPAC[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)COC(CCCCCCCCCCC)=N1
InChIInChI=1S/C40H75NO5/c1-4-7-10-13-16-19-22-25-28-31-37-41-40(34-44-37,35-45-38(42)32-29-26-23-20-17-14-11-8-5-2)36-46-39(43)33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChIKeyOQHPILYMNYIUCN-UHFFFAOYSA-N
MW650.04 g/mol
LogP12.00
Rot. Bonds34

About [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate

[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate (PubChem CID 70936310) has the molecular formula C40H75NO5 and a molecular weight of 650.04 g/mol. Its IUPAC name is [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
PubChem CID70936310
Molecular FormulaC40H75NO5
Molecular Weight650.04 g/mol
Exact Mass649.56
IUPAC Name[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)COC(CCCCCCCCCCC)=N1
InChIInChI=1S/C40H75NO5/c1-4-7-10-13-16-19-22-25-28-31-37-41-40(34-44-37,35-45-38(42)32-29-26-23-20-17-14-11-8-5-2)36-46-39(43)33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChIKeyOQHPILYMNYIUCN-UHFFFAOYSA-N
XLogP12.00
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.04
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate with MolForge

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Related Compounds

[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
CID 53420392
[4-(hydroxymethyl)-2-[4-[4-(hydroxymethyl)-4-(octadec-9-enoyloxymethyl)-5H-1,3-oxazol-2-yl]butyl]-5H-1,3-oxazol-4-yl]methyl octadec-9-enoate
CID 57356480
[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
CID 139594313
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
CID 129364425
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
The IUPAC name of [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate (CID 70936310) is [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate.
What is the SMILES notation for [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
The canonical SMILES for [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)COC(CCCCCCCCCCC)=N1.
What is the InChIKey of [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
The InChIKey is OQHPILYMNYIUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75NO5/c1-4-7-10-13-16-19-22-25-28-31-37-41-40(34-44-37,35-45-38(42)32-29-26-23-20-17-14-11-8-5-2)36-46-39(43)33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3.
What are the key properties of [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate has a molecular weight of 650.04 g/mol, XLogP of 12.00, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate is sourced from PubChem (CID 70936310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).