(2-hexyl-2-methyldecyl) octadecanoate

C35H70O2 — CID 138503916

IUPAC(2-hexyl-2-methyldecyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)(CCCCCC)CCCCCCCC
InChIInChI=1S/C35H70O2/c1-5-8-11-14-16-17-18-19-20-21-22-23-24-25-27-30-34(36)37-33-35(4,31-28-13-10-7-3)32-29-26-15-12-9-6-2/h5-33H2,1-4H3
InChIKeyQMKBUEXUIKZBBX-UHFFFAOYSA-N
MW522.94 g/mol
LogP12.52
Rot. Bonds30

About (2-hexyl-2-methyldecyl) octadecanoate

(2-hexyl-2-methyldecyl) octadecanoate (PubChem CID 138503916) has the molecular formula C35H70O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is (2-hexyl-2-methyldecyl) octadecanoate.

Molecular Properties

Compound Name(2-hexyl-2-methyldecyl) octadecanoate
PubChem CID138503916
Molecular FormulaC35H70O2
Molecular Weight522.94 g/mol
Exact Mass522.54
IUPAC Name(2-hexyl-2-methyldecyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)(CCCCCC)CCCCCCCC
InChIInChI=1S/C35H70O2/c1-5-8-11-14-16-17-18-19-20-21-22-23-24-25-27-30-34(36)37-33-35(4,31-28-13-10-7-3)32-29-26-15-12-9-6-2/h5-33H2,1-4H3
InChIKeyQMKBUEXUIKZBBX-UHFFFAOYSA-N
XLogP12.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 512.52
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-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(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-hexyl-2-methyldecyl) octadecanoate?
The IUPAC name of (2-hexyl-2-methyldecyl) octadecanoate (CID 138503916) is (2-hexyl-2-methyldecyl) octadecanoate.
What is the SMILES notation for (2-hexyl-2-methyldecyl) octadecanoate?
The canonical SMILES for (2-hexyl-2-methyldecyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CCCCCC)CCCCCCCC.
What is the InChIKey of (2-hexyl-2-methyldecyl) octadecanoate?
The InChIKey is QMKBUEXUIKZBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2/c1-5-8-11-14-16-17-18-19-20-21-22-23-24-25-27-30-34(36)37-33-35(4,31-28-13-10-7-3)32-29-26-15-12-9-6-2/h5-33H2,1-4H3.
What are the key properties of (2-hexyl-2-methyldecyl) octadecanoate?
(2-hexyl-2-methyldecyl) octadecanoate has a molecular weight of 522.94 g/mol, XLogP of 12.52, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexyl-2-methyldecyl) octadecanoate is sourced from PubChem (CID 138503916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).