nonadecyl hexatriacontanoate

C55H110O2 — CID 168953130

IUPACnonadecyl hexatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H110O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55(56)57-54-52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
InChIKeyKIFCIKPZYWSNFG-UHFFFAOYSA-N
MW803.48 g/mol
LogP20.46
Rot. Bonds52

About nonadecyl hexatriacontanoate

nonadecyl hexatriacontanoate (PubChem CID 168953130) has the molecular formula C55H110O2 and a molecular weight of 803.48 g/mol. Its IUPAC name is nonadecyl hexatriacontanoate.

Molecular Properties

Compound Namenonadecyl hexatriacontanoate
PubChem CID168953130
Molecular FormulaC55H110O2
Molecular Weight803.48 g/mol
Exact Mass802.85
IUPAC Namenonadecyl hexatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H110O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55(56)57-54-52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
InChIKeyKIFCIKPZYWSNFG-UHFFFAOYSA-N
XLogP20.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.48
LogP ≤ 520.46
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 nonadecyl hexatriacontanoate?
The IUPAC name of nonadecyl hexatriacontanoate (CID 168953130) is nonadecyl hexatriacontanoate.
What is the SMILES notation for nonadecyl hexatriacontanoate?
The canonical SMILES for nonadecyl hexatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of nonadecyl hexatriacontanoate?
The InChIKey is KIFCIKPZYWSNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55(56)57-54-52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3.
What are the key properties of nonadecyl hexatriacontanoate?
nonadecyl hexatriacontanoate has a molecular weight of 803.48 g/mol, XLogP of 20.46, 52 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl hexatriacontanoate is sourced from PubChem (CID 168953130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).