heptacosyl dotriacontanoate

C59H118O2 — CID 168953331

IUPACheptacosyl dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H118O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)61-58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3
InChIKeyLJNDRDSNRQWNGH-UHFFFAOYSA-N
MW859.59 g/mol
LogP22.02
Rot. Bonds56

About heptacosyl dotriacontanoate

heptacosyl dotriacontanoate (PubChem CID 168953331) has the molecular formula C59H118O2 and a molecular weight of 859.59 g/mol. Its IUPAC name is heptacosyl dotriacontanoate.

Molecular Properties

Compound Nameheptacosyl dotriacontanoate
PubChem CID168953331
Molecular FormulaC59H118O2
Molecular Weight859.59 g/mol
Exact Mass858.91
IUPAC Nameheptacosyl dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H118O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)61-58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3
InChIKeyLJNDRDSNRQWNGH-UHFFFAOYSA-N
XLogP22.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds56
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.59
LogP ≤ 522.02
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 heptacosyl dotriacontanoate?
The IUPAC name of heptacosyl dotriacontanoate (CID 168953331) is heptacosyl dotriacontanoate.
What is the SMILES notation for heptacosyl dotriacontanoate?
The canonical SMILES for heptacosyl dotriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptacosyl dotriacontanoate?
The InChIKey is LJNDRDSNRQWNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H118O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)61-58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3.
What are the key properties of heptacosyl dotriacontanoate?
heptacosyl dotriacontanoate has a molecular weight of 859.59 g/mol, XLogP of 22.02, 56 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosyl dotriacontanoate is sourced from PubChem (CID 168953331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).