nonacosyl tetradecanoate

C43H86O2 — CID 71598327

IUPACnonacosyl tetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyISZPDSXORYLDCH-UHFFFAOYSA-N
MW635.16 g/mol
LogP15.78
Rot. Bonds40

About nonacosyl tetradecanoate

nonacosyl tetradecanoate (PubChem CID 71598327) has the molecular formula C43H86O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is nonacosyl tetradecanoate.

Molecular Properties

Compound Namenonacosyl tetradecanoate
PubChem CID71598327
Molecular FormulaC43H86O2
Molecular Weight635.16 g/mol
Exact Mass634.66
IUPAC Namenonacosyl tetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyISZPDSXORYLDCH-UHFFFAOYSA-N
XLogP15.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 515.78
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 nonacosyl tetradecanoate?
The IUPAC name of nonacosyl tetradecanoate (CID 71598327) is nonacosyl tetradecanoate.
What is the SMILES notation for nonacosyl tetradecanoate?
The canonical SMILES for nonacosyl tetradecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of nonacosyl tetradecanoate?
The InChIKey is ISZPDSXORYLDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-14-12-10-8-6-4-2/h3-42H2,1-2H3.
What are the key properties of nonacosyl tetradecanoate?
nonacosyl tetradecanoate has a molecular weight of 635.16 g/mol, XLogP of 15.78, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosyl tetradecanoate is sourced from PubChem (CID 71598327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).