decanoate;2,3-di(octanoyloxy)propyl octanoate

C37H69O8- — CID 131739815

IUPACdecanoate;2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCC(=O)[O-]
InChIInChI=1S/C27H50O6.C10H20O2/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10(11)12/h24H,4-23H2,1-3H3;2-9H2,1H3,(H,11,12)/p-1
InChIKeyZLULFPMWLXXGKW-UHFFFAOYSA-M
MW641.95 g/mol
LogP8.94
Rot. Bonds31

About decanoate;2,3-di(octanoyloxy)propyl octanoate

decanoate;2,3-di(octanoyloxy)propyl octanoate (PubChem CID 131739815) has the molecular formula C37H69O8- and a molecular weight of 641.95 g/mol. Its IUPAC name is decanoate;2,3-di(octanoyloxy)propyl octanoate.

Molecular Properties

Compound Namedecanoate;2,3-di(octanoyloxy)propyl octanoate
PubChem CID131739815
Molecular FormulaC37H69O8-
Molecular Weight641.95 g/mol
Exact Mass641.50
IUPAC Namedecanoate;2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCC(=O)[O-]
InChIInChI=1S/C27H50O6.C10H20O2/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10(11)12/h24H,4-23H2,1-3H3;2-9H2,1H3,(H,11,12)/p-1
InChIKeyZLULFPMWLXXGKW-UHFFFAOYSA-M
XLogP8.94
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.95
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze decanoate;2,3-di(octanoyloxy)propyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 decanoate;2,3-di(octanoyloxy)propyl octanoate?
The IUPAC name of decanoate;2,3-di(octanoyloxy)propyl octanoate (CID 131739815) is decanoate;2,3-di(octanoyloxy)propyl octanoate.
What is the SMILES notation for decanoate;2,3-di(octanoyloxy)propyl octanoate?
The canonical SMILES for decanoate;2,3-di(octanoyloxy)propyl octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCC(=O)[O-].
What is the InChIKey of decanoate;2,3-di(octanoyloxy)propyl octanoate?
The InChIKey is ZLULFPMWLXXGKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50O6.C10H20O2/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10(11)12/h24H,4-23H2,1-3H3;2-9H2,1H3,(H,11,12)/p-1.
What are the key properties of decanoate;2,3-di(octanoyloxy)propyl octanoate?
decanoate;2,3-di(octanoyloxy)propyl octanoate has a molecular weight of 641.95 g/mol, XLogP of 8.94, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decanoate;2,3-di(octanoyloxy)propyl octanoate is sourced from PubChem (CID 131739815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).