[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate

C45H86O6 — CID 131806740

IUPAC[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C45H86O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42(40-49-43(46)37-34-31-12-9-6-3)41-50-44(47)38-35-32-29-27-18-16-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m1/s1
InChIKeyPECMFBFHZFMDMS-HUESYALOSA-N
MW723.18 g/mol
LogP14.09
Rot. Bonds41

About [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate

[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate (PubChem CID 131806740) has the molecular formula C45H86O6 and a molecular weight of 723.18 g/mol. Its IUPAC name is [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
PubChem CID131806740
Molecular FormulaC45H86O6
Molecular Weight723.18 g/mol
Exact Mass722.64
IUPAC Name[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C45H86O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42(40-49-43(46)37-34-31-12-9-6-3)41-50-44(47)38-35-32-29-27-18-16-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m1/s1
InChIKeyPECMFBFHZFMDMS-HUESYALOSA-N
XLogP14.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 514.09
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 [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
The IUPAC name of [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate (CID 131806740) is [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
The InChIKey is PECMFBFHZFMDMS-HUESYALOSA-N. The full InChI is InChI=1S/C45H86O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42(40-49-43(46)37-34-31-12-9-6-3)41-50-44(47)38-35-32-29-27-18-16-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m1/s1.
What are the key properties of [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate?
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate has a molecular weight of 723.18 g/mol, XLogP of 14.09, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 131806740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).