tridecyl heptacosanoate

C40H80O2 — CID 168953402

IUPACtridecyl heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-14-12-10-8-6-4-2/h3-39H2,1-2H3
InChIKeyMJPRIXWMJUNHRN-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.61
Rot. Bonds37

About tridecyl heptacosanoate

tridecyl heptacosanoate (PubChem CID 168953402) has the molecular formula C40H80O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is tridecyl heptacosanoate.

Molecular Properties

Compound Nametridecyl heptacosanoate
PubChem CID168953402
Molecular FormulaC40H80O2
Molecular Weight593.08 g/mol
Exact Mass592.62
IUPAC Nametridecyl heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-14-12-10-8-6-4-2/h3-39H2,1-2H3
InChIKeyMJPRIXWMJUNHRN-UHFFFAOYSA-N
XLogP14.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.61
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 heptacosanoate?
The IUPAC name of tridecyl heptacosanoate (CID 168953402) is tridecyl heptacosanoate.
What is the SMILES notation for tridecyl heptacosanoate?
The canonical SMILES for tridecyl heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl heptacosanoate?
The InChIKey is MJPRIXWMJUNHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-14-12-10-8-6-4-2/h3-39H2,1-2H3.
What are the key properties of tridecyl heptacosanoate?
tridecyl heptacosanoate has a molecular weight of 593.08 g/mol, XLogP of 14.61, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl heptacosanoate is sourced from PubChem (CID 168953402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).