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

C42H80O6 — CID 131806215

IUPAC[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C42H80O6/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-30-33-36-42(45)48-39(37-46-40(43)34-31-28-12-9-6-3)38-47-41(44)35-32-29-26-24-18-16-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m1/s1
InChIKeyPGKVHUWNVRBTDI-LDLOPFEMSA-N
MW681.10 g/mol
LogP12.92
Rot. Bonds38

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

[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate (PubChem CID 131806215) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
PubChem CID131806215
Molecular FormulaC42H80O6
Molecular Weight681.10 g/mol
Exact Mass680.60
IUPAC Name[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C42H80O6/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-30-33-36-42(45)48-39(37-46-40(43)34-31-28-12-9-6-3)38-47-41(44)35-32-29-26-24-18-16-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m1/s1
InChIKeyPGKVHUWNVRBTDI-LDLOPFEMSA-N
XLogP12.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 512.92
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] octadecanoate?
The IUPAC name of [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate (CID 131806215) is [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate?
The InChIKey is PGKVHUWNVRBTDI-LDLOPFEMSA-N. The full InChI is InChI=1S/C42H80O6/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-30-33-36-42(45)48-39(37-46-40(43)34-31-28-12-9-6-3)38-47-41(44)35-32-29-26-24-18-16-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m1/s1.
What are the key properties of [(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate?
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate has a molecular weight of 681.10 g/mol, XLogP of 12.92, 38 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] octadecanoate is sourced from PubChem (CID 131806215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).