(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate

C49H94O6 — CID 545606

IUPAC(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
InChIKeyNSQZMMPMMBEIIA-UHFFFAOYSA-N
MW779.28 g/mol
LogP15.65
Rot. Bonds45

About (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate

(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate (PubChem CID 545606) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
PubChem CID545606
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
InChIKeyNSQZMMPMMBEIIA-UHFFFAOYSA-N
XLogP15.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate?
The IUPAC name of (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate (CID 545606) is (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate?
The canonical SMILES for (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate?
The InChIKey is NSQZMMPMMBEIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3.
What are the key properties of (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate?
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate has a molecular weight of 779.28 g/mol, XLogP of 15.65, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate is sourced from PubChem (CID 545606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).