14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate

C98H186O12 — CID 102181695

IUPAC14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C98H186O12/c1-3-5-7-9-11-13-21-33-45-57-69-81-93(99)105-87-75-63-51-39-27-15-17-29-41-53-65-77-89-107-95(101)83-71-59-47-35-23-25-37-49-61-73-85-97(103)109-91-79-67-55-43-31-19-20-32-44-56-68-80-92-110-98(104)86-74-62-50-38-26-24-36-48-60-72-84-96(102)108-90-78-66-54-42-30-18-16-28-40-52-64-76-88-106-94(100)82-70-58-46-34-22-14-12-10-8-6-4-2/h3-92H2,1-2H3
InChIKeyMRTFUYGDGPQCQD-UHFFFAOYSA-N
MW1556.55 g/mol
LogP31.05
Rot. Bonds95

About 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate

14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate (PubChem CID 102181695) has the molecular formula C98H186O12 and a molecular weight of 1556.55 g/mol. Its IUPAC name is 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate.

Molecular Properties

Compound Name14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
PubChem CID102181695
Molecular FormulaC98H186O12
Molecular Weight1556.55 g/mol
Exact Mass1555.39
IUPAC Name14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C98H186O12/c1-3-5-7-9-11-13-21-33-45-57-69-81-93(99)105-87-75-63-51-39-27-15-17-29-41-53-65-77-89-107-95(101)83-71-59-47-35-23-25-37-49-61-73-85-97(103)109-91-79-67-55-43-31-19-20-32-44-56-68-80-92-110-98(104)86-74-62-50-38-26-24-36-48-60-72-84-96(102)108-90-78-66-54-42-30-18-16-28-40-52-64-76-88-106-94(100)82-70-58-46-34-22-14-12-10-8-6-4-2/h3-92H2,1-2H3
InChIKeyMRTFUYGDGPQCQD-UHFFFAOYSA-N
XLogP31.05
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds95
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.55
LogP ≤ 531.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate with MolForge

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Related Compounds

octacosyl octacosanoate
CID 71369196
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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate?
The IUPAC name of 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate (CID 102181695) is 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate.
What is the SMILES notation for 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate?
The canonical SMILES for 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate is CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate?
The InChIKey is MRTFUYGDGPQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H186O12/c1-3-5-7-9-11-13-21-33-45-57-69-81-93(99)105-87-75-63-51-39-27-15-17-29-41-53-65-77-89-107-95(101)83-71-59-47-35-23-25-37-49-61-73-85-97(103)109-91-79-67-55-43-31-19-20-32-44-56-68-80-92-110-98(104)86-74-62-50-38-26-24-36-48-60-72-84-96(102)108-90-78-66-54-42-30-18-16-28-40-52-64-76-88-106-94(100)82-70-58-46-34-22-14-12-10-8-6-4-2/h3-92H2,1-2H3.
What are the key properties of 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate?
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate has a molecular weight of 1556.55 g/mol, XLogP of 31.05, 95 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate is sourced from PubChem (CID 102181695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).