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

C30H55NO5 — CID 71248635

IUPAC[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)COC(C)=N1
InChIInChI=1S/C30H55NO5/c1-4-6-8-10-12-14-16-18-20-22-28(32)35-25-30(24-34-27(3)31-30)26-36-29(33)23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3
InChIKeyIIJYOFBGFZNBJP-UHFFFAOYSA-N
MW509.77 g/mol
LogP8.10
Rot. Bonds24

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

[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate (PubChem CID 71248635) has the molecular formula C30H55NO5 and a molecular weight of 509.77 g/mol. Its IUPAC name is [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
PubChem CID71248635
Molecular FormulaC30H55NO5
Molecular Weight509.77 g/mol
Exact Mass509.41
IUPAC Name[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)COC(C)=N1
InChIInChI=1S/C30H55NO5/c1-4-6-8-10-12-14-16-18-20-22-28(32)35-25-30(24-34-27(3)31-30)26-36-29(33)23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3
InChIKeyIIJYOFBGFZNBJP-UHFFFAOYSA-N
XLogP8.10
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.77
LogP ≤ 58.10
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-methyl-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-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 70936310
[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
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
CID 5484878
CID 5484878
sodium;ethyl octadecanoate;hydride
CID 174731148

Frequently Asked Questions

What is the IUPAC name of [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
The IUPAC name of [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate (CID 71248635) is [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate.
What is the SMILES notation for [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
The canonical SMILES for [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)COC(C)=N1.
What is the InChIKey of [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
The InChIKey is IIJYOFBGFZNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO5/c1-4-6-8-10-12-14-16-18-20-22-28(32)35-25-30(24-34-27(3)31-30)26-36-29(33)23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3.
What are the key properties of [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate?
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate has a molecular weight of 509.77 g/mol, XLogP of 8.10, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate is sourced from PubChem (CID 71248635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).