hentriacontyl icosanoate

C51H102O2 — CID 53492809

IUPAChentriacontyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H102O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-51(52)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3
InChIKeyIGEKVEVYXXZHSS-UHFFFAOYSA-N
MW747.37 g/mol
LogP18.90
Rot. Bonds48

About hentriacontyl icosanoate

hentriacontyl icosanoate (PubChem CID 53492809) has the molecular formula C51H102O2 and a molecular weight of 747.37 g/mol. Its IUPAC name is hentriacontyl icosanoate.

Molecular Properties

Compound Namehentriacontyl icosanoate
PubChem CID53492809
Molecular FormulaC51H102O2
Molecular Weight747.37 g/mol
Exact Mass746.79
IUPAC Namehentriacontyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H102O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-51(52)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3
InChIKeyIGEKVEVYXXZHSS-UHFFFAOYSA-N
XLogP18.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.37
LogP ≤ 518.90
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 hentriacontyl icosanoate?
The IUPAC name of hentriacontyl icosanoate (CID 53492809) is hentriacontyl icosanoate.
What is the SMILES notation for hentriacontyl icosanoate?
The canonical SMILES for hentriacontyl icosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hentriacontyl icosanoate?
The InChIKey is IGEKVEVYXXZHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H102O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-51(52)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3.
What are the key properties of hentriacontyl icosanoate?
hentriacontyl icosanoate has a molecular weight of 747.37 g/mol, XLogP of 18.90, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontyl icosanoate is sourced from PubChem (CID 53492809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).