dotriacontyl octadecanoate

C100H200O4 — CID 175696466

IUPACdotriacontyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/2C50H100O2/c2*1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h2*3-49H2,1-2H3
InChIKeyVAOASTBLWNQZJL-UHFFFAOYSA-N
MW1466.70 g/mol
LogP37.03
Rot. Bonds94

About dotriacontyl octadecanoate

dotriacontyl octadecanoate (PubChem CID 175696466) has the molecular formula C100H200O4 and a molecular weight of 1466.70 g/mol. Its IUPAC name is dotriacontyl octadecanoate.

Molecular Properties

Compound Namedotriacontyl octadecanoate
PubChem CID175696466
Molecular FormulaC100H200O4
Molecular Weight1466.70 g/mol
Exact Mass1465.54
IUPAC Namedotriacontyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/2C50H100O2/c2*1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h2*3-49H2,1-2H3
InChIKeyVAOASTBLWNQZJL-UHFFFAOYSA-N
XLogP37.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds94
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001466.70
LogP ≤ 537.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dotriacontyl octadecanoate?
The IUPAC name of dotriacontyl octadecanoate (CID 175696466) is dotriacontyl octadecanoate.
What is the SMILES notation for dotriacontyl octadecanoate?
The canonical SMILES for dotriacontyl octadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of dotriacontyl octadecanoate?
The InChIKey is VAOASTBLWNQZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H100O2/c2*1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h2*3-49H2,1-2H3.
What are the key properties of dotriacontyl octadecanoate?
dotriacontyl octadecanoate has a molecular weight of 1466.70 g/mol, XLogP of 37.03, 94 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacontyl octadecanoate is sourced from PubChem (CID 175696466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).