(2-methyl-2-octyldodecyl) dodecanoate

C33H66O2 — CID 138503903

IUPAC(2-methyl-2-octyldodecyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-5-8-11-14-17-19-20-22-25-28-32(34)35-31-33(4,29-26-23-16-13-10-7-3)30-27-24-21-18-15-12-9-6-2/h5-31H2,1-4H3
InChIKeyZROZUTIYSVDJLG-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.74
Rot. Bonds28

About (2-methyl-2-octyldodecyl) dodecanoate

(2-methyl-2-octyldodecyl) dodecanoate (PubChem CID 138503903) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is (2-methyl-2-octyldodecyl) dodecanoate.

Molecular Properties

Compound Name(2-methyl-2-octyldodecyl) dodecanoate
PubChem CID138503903
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Name(2-methyl-2-octyldodecyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-5-8-11-14-17-19-20-22-25-28-32(34)35-31-33(4,29-26-23-16-13-10-7-3)30-27-24-21-18-15-12-9-6-2/h5-31H2,1-4H3
InChIKeyZROZUTIYSVDJLG-UHFFFAOYSA-N
XLogP11.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
(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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-octyldodecyl) dodecanoate?
The IUPAC name of (2-methyl-2-octyldodecyl) dodecanoate (CID 138503903) is (2-methyl-2-octyldodecyl) dodecanoate.
What is the SMILES notation for (2-methyl-2-octyldodecyl) dodecanoate?
The canonical SMILES for (2-methyl-2-octyldodecyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(C)(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of (2-methyl-2-octyldodecyl) dodecanoate?
The InChIKey is ZROZUTIYSVDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-5-8-11-14-17-19-20-22-25-28-32(34)35-31-33(4,29-26-23-16-13-10-7-3)30-27-24-21-18-15-12-9-6-2/h5-31H2,1-4H3.
What are the key properties of (2-methyl-2-octyldodecyl) dodecanoate?
(2-methyl-2-octyldodecyl) dodecanoate has a molecular weight of 494.89 g/mol, XLogP of 11.74, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-octyldodecyl) dodecanoate is sourced from PubChem (CID 138503903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).