[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate

C29H55BrO5 — CID 175637149

IUPAC[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(COBr)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H55BrO5/c1-4-6-8-10-12-14-16-18-20-22-27(31)33-24-29(3,26-35-30)25-34-28(32)23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3
InChIKeyIMJBEAJDMIXMFJ-UHFFFAOYSA-N
MW563.66 g/mol
LogP9.25
Rot. Bonds26

About [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate

[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate (PubChem CID 175637149) has the molecular formula C29H55BrO5 and a molecular weight of 563.66 g/mol. Its IUPAC name is [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate.

Molecular Properties

Compound Name[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate
PubChem CID175637149
Molecular FormulaC29H55BrO5
Molecular Weight563.66 g/mol
Exact Mass562.32
IUPAC Name[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(COBr)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H55BrO5/c1-4-6-8-10-12-14-16-18-20-22-27(31)33-24-29(3,26-35-30)25-34-28(32)23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3
InChIKeyIMJBEAJDMIXMFJ-UHFFFAOYSA-N
XLogP9.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(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-butyl-2-methyloctyl) tetradecanoate
CID 138503941

Frequently Asked Questions

What is the IUPAC name of [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate?
The IUPAC name of [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate (CID 175637149) is [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate.
What is the SMILES notation for [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate?
The canonical SMILES for [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(C)(COBr)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate?
The InChIKey is IMJBEAJDMIXMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55BrO5/c1-4-6-8-10-12-14-16-18-20-22-27(31)33-24-29(3,26-35-30)25-34-28(32)23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3.
What are the key properties of [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate?
[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate has a molecular weight of 563.66 g/mol, XLogP of 9.25, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate is sourced from PubChem (CID 175637149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).