hentriacontyl hexadecanoate

C47H94O2 — CID 172856688

IUPAChentriacontyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyYUKOTFKIKNZBFI-UHFFFAOYSA-N
MW691.27 g/mol
LogP17.34
Rot. Bonds44

About hentriacontyl hexadecanoate

hentriacontyl hexadecanoate (PubChem CID 172856688) has the molecular formula C47H94O2 and a molecular weight of 691.27 g/mol. Its IUPAC name is hentriacontyl hexadecanoate.

Molecular Properties

Compound Namehentriacontyl hexadecanoate
PubChem CID172856688
Molecular FormulaC47H94O2
Molecular Weight691.27 g/mol
Exact Mass690.73
IUPAC Namehentriacontyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyYUKOTFKIKNZBFI-UHFFFAOYSA-N
XLogP17.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.27
LogP ≤ 517.34
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 hexadecanoate?
The IUPAC name of hentriacontyl hexadecanoate (CID 172856688) is hentriacontyl hexadecanoate.
What is the SMILES notation for hentriacontyl hexadecanoate?
The canonical SMILES for hentriacontyl hexadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hentriacontyl hexadecanoate?
The InChIKey is YUKOTFKIKNZBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h3-46H2,1-2H3.
What are the key properties of hentriacontyl hexadecanoate?
hentriacontyl hexadecanoate has a molecular weight of 691.27 g/mol, XLogP of 17.34, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontyl hexadecanoate is sourced from PubChem (CID 172856688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).