[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate

C46H88O6 — CID 131806569

IUPAC[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C46H88O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-28-31-34-37-40-46(49)52-43(41-50-44(47)38-35-32-29-15-12-9-6-3)42-51-45(48)39-36-33-30-27-19-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
InChIKeyPHXSIJJQLYJEGP-VZUYHUTRSA-N
MW737.20 g/mol
LogP14.48
Rot. Bonds42

About [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate

[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate (PubChem CID 131806569) has the molecular formula C46H88O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
PubChem CID131806569
Molecular FormulaC46H88O6
Molecular Weight737.20 g/mol
Exact Mass736.66
IUPAC Name[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C46H88O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-28-31-34-37-40-46(49)52-43(41-50-44(47)38-35-32-29-15-12-9-6-3)42-51-45(48)39-36-33-30-27-19-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
InChIKeyPHXSIJJQLYJEGP-VZUYHUTRSA-N
XLogP14.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.20
LogP ≤ 514.48
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'}

Analyze [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate 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 [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate?
The IUPAC name of [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate (CID 131806569) is [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate.
What is the SMILES notation for [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate?
The canonical SMILES for [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate?
The InChIKey is PHXSIJJQLYJEGP-VZUYHUTRSA-N. The full InChI is InChI=1S/C46H88O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-28-31-34-37-40-46(49)52-43(41-50-44(47)38-35-32-29-15-12-9-6-3)42-51-45(48)39-36-33-30-27-19-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1.
What are the key properties of [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate?
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate has a molecular weight of 737.20 g/mol, XLogP of 14.48, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 131806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).