2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine

C58H115NO6 — CID 174886913

IUPAC2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CN
InChIInChI=1S/C57H110O6.CH5N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2/h54H,4-53H2,1-3H3;2H2,1H3
InChIKeyGJBUUKGKEFCRHU-UHFFFAOYSA-N
MW922.56 g/mol
LogP18.34
Rot. Bonds53

About 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine

2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine (PubChem CID 174886913) has the molecular formula C58H115NO6 and a molecular weight of 922.56 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine
PubChem CID174886913
Molecular FormulaC58H115NO6
Molecular Weight922.56 g/mol
Exact Mass921.87
IUPAC Name2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CN
InChIInChI=1S/C57H110O6.CH5N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2/h54H,4-53H2,1-3H3;2H2,1H3
InChIKeyGJBUUKGKEFCRHU-UHFFFAOYSA-N
XLogP18.34
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.56
LogP ≤ 518.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine (CID 174886913) is 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CN.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine?
The InChIKey is GJBUUKGKEFCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6.CH5N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2/h54H,4-53H2,1-3H3;2H2,1H3.
What are the key properties of 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine?
2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine has a molecular weight of 922.56 g/mol, XLogP of 18.34, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine is sourced from PubChem (CID 174886913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).