tridecyl icosanoate

C33H66O2 — CID 54511653

IUPACtridecyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyYJOGZEULHDSPMT-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.88
Rot. Bonds30

About tridecyl icosanoate

tridecyl icosanoate (PubChem CID 54511653) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is tridecyl icosanoate.

Molecular Properties

Compound Nametridecyl icosanoate
PubChem CID54511653
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Nametridecyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyYJOGZEULHDSPMT-UHFFFAOYSA-N
XLogP11.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.88
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 tridecyl icosanoate?
The IUPAC name of tridecyl icosanoate (CID 54511653) is tridecyl icosanoate.
What is the SMILES notation for tridecyl icosanoate?
The canonical SMILES for tridecyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl icosanoate?
The InChIKey is YJOGZEULHDSPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of tridecyl icosanoate?
tridecyl icosanoate has a molecular weight of 494.89 g/mol, XLogP of 11.88, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl icosanoate is sourced from PubChem (CID 54511653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).