3-hexadecanoyloxypropyl heptadecanoate

C36H70O4 — CID 54138820

IUPAC3-hexadecanoyloxypropyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36(38)40-34-30-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyZTEYOYJMGZLEOU-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.82
Rot. Bonds33

About 3-hexadecanoyloxypropyl heptadecanoate

3-hexadecanoyloxypropyl heptadecanoate (PubChem CID 54138820) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 3-hexadecanoyloxypropyl heptadecanoate.

Molecular Properties

Compound Name3-hexadecanoyloxypropyl heptadecanoate
PubChem CID54138820
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name3-hexadecanoyloxypropyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36(38)40-34-30-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyZTEYOYJMGZLEOU-UHFFFAOYSA-N
XLogP11.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-hexadecanoyloxypropyl heptadecanoate?
The IUPAC name of 3-hexadecanoyloxypropyl heptadecanoate (CID 54138820) is 3-hexadecanoyloxypropyl heptadecanoate.
What is the SMILES notation for 3-hexadecanoyloxypropyl heptadecanoate?
The canonical SMILES for 3-hexadecanoyloxypropyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecanoyloxypropyl heptadecanoate?
The InChIKey is ZTEYOYJMGZLEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36(38)40-34-30-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of 3-hexadecanoyloxypropyl heptadecanoate?
3-hexadecanoyloxypropyl heptadecanoate has a molecular weight of 566.95 g/mol, XLogP of 11.82, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyloxypropyl heptadecanoate is sourced from PubChem (CID 54138820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).