[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate

C50H96O6 — CID 102240326

IUPAC[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-47(51)54-44-50(4,45-55-48(52)42-39-36-33-30-27-24-21-18-15-12-9-6-2)46-56-49(53)43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-46H2,1-4H3
InChIKeyMBQYRMBQDAMRMK-UHFFFAOYSA-N
MW793.31 g/mol
LogP15.90
Rot. Bonds45

About [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate

[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate (PubChem CID 102240326) has the molecular formula C50H96O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate.

Molecular Properties

Compound Name[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
PubChem CID102240326
Molecular FormulaC50H96O6
Molecular Weight793.31 g/mol
Exact Mass792.72
IUPAC Name[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-47(51)54-44-50(4,45-55-48(52)42-39-36-33-30-27-24-21-18-15-12-9-6-2)46-56-49(53)43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-46H2,1-4H3
InChIKeyMBQYRMBQDAMRMK-UHFFFAOYSA-N
XLogP15.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate
CID 175637149
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate?
The IUPAC name of [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate (CID 102240326) is [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate.
What is the SMILES notation for [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate?
The canonical SMILES for [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate?
The InChIKey is MBQYRMBQDAMRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96O6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-47(51)54-44-50(4,45-55-48(52)42-39-36-33-30-27-24-21-18-15-12-9-6-2)46-56-49(53)43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-46H2,1-4H3.
What are the key properties of [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate?
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate has a molecular weight of 793.31 g/mol, XLogP of 15.90, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate is sourced from PubChem (CID 102240326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).