dodecyl octatriacontanoate

C50H100O2 — CID 168953404

IUPACdodecyl octatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50(51)52-49-47-45-43-41-14-12-10-8-6-4-2/h3-49H2,1-2H3
InChIKeyADOKDRFUQWEVCI-UHFFFAOYSA-N
MW733.35 g/mol
LogP18.51
Rot. Bonds47

About dodecyl octatriacontanoate

dodecyl octatriacontanoate (PubChem CID 168953404) has the molecular formula C50H100O2 and a molecular weight of 733.35 g/mol. Its IUPAC name is dodecyl octatriacontanoate.

Molecular Properties

Compound Namedodecyl octatriacontanoate
PubChem CID168953404
Molecular FormulaC50H100O2
Molecular Weight733.35 g/mol
Exact Mass732.77
IUPAC Namedodecyl octatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50(51)52-49-47-45-43-41-14-12-10-8-6-4-2/h3-49H2,1-2H3
InChIKeyADOKDRFUQWEVCI-UHFFFAOYSA-N
XLogP18.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.35
LogP ≤ 518.51
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of dodecyl octatriacontanoate?
The IUPAC name of dodecyl octatriacontanoate (CID 168953404) is dodecyl octatriacontanoate.
What is the SMILES notation for dodecyl octatriacontanoate?
The canonical SMILES for dodecyl octatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl octatriacontanoate?
The InChIKey is ADOKDRFUQWEVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50(51)52-49-47-45-43-41-14-12-10-8-6-4-2/h3-49H2,1-2H3.
What are the key properties of dodecyl octatriacontanoate?
dodecyl octatriacontanoate has a molecular weight of 733.35 g/mol, XLogP of 18.51, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl octatriacontanoate is sourced from PubChem (CID 168953404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).