[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate

C47H90O6 — CID 131779450

IUPAC[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C47H90O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-15-12-9-6-3)43-52-46(49)40-37-34-31-28-19-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1
InChIKeyIJKZNRFQYZLADO-SJARJILFSA-N
MW751.23 g/mol
LogP14.87
Rot. Bonds43

About [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate

[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate (PubChem CID 131779450) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
PubChem CID131779450
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C47H90O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-15-12-9-6-3)43-52-46(49)40-37-34-31-28-19-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1
InChIKeyIJKZNRFQYZLADO-SJARJILFSA-N
XLogP14.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.87
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 [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate (CID 131779450) is [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
The InChIKey is IJKZNRFQYZLADO-SJARJILFSA-N. The full InChI is InChI=1S/C47H90O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-15-12-9-6-3)43-52-46(49)40-37-34-31-28-19-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate has a molecular weight of 751.23 g/mol, XLogP of 14.87, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 131779450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).