hexadecyl dotriacontanoate

C48H96O2 — CID 71587965

IUPAChexadecyl dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3
InChIKeyNNPCUIUIMGDTJZ-UHFFFAOYSA-N
MW705.29 g/mol
LogP17.73
Rot. Bonds45

About hexadecyl dotriacontanoate

hexadecyl dotriacontanoate (PubChem CID 71587965) has the molecular formula C48H96O2 and a molecular weight of 705.29 g/mol. Its IUPAC name is hexadecyl dotriacontanoate.

Molecular Properties

Compound Namehexadecyl dotriacontanoate
PubChem CID71587965
Molecular FormulaC48H96O2
Molecular Weight705.29 g/mol
Exact Mass704.74
IUPAC Namehexadecyl dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3
InChIKeyNNPCUIUIMGDTJZ-UHFFFAOYSA-N
XLogP17.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.29
LogP ≤ 517.73
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
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 hexadecyl dotriacontanoate?
The IUPAC name of hexadecyl dotriacontanoate (CID 71587965) is hexadecyl dotriacontanoate.
What is the SMILES notation for hexadecyl dotriacontanoate?
The canonical SMILES for hexadecyl dotriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl dotriacontanoate?
The InChIKey is NNPCUIUIMGDTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3.
What are the key properties of hexadecyl dotriacontanoate?
hexadecyl dotriacontanoate has a molecular weight of 705.29 g/mol, XLogP of 17.73, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl dotriacontanoate is sourced from PubChem (CID 71587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).