[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate

C43H82O6 — CID 131778910

IUPAC[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H82O6/c1-4-7-10-13-15-17-19-20-21-22-24-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-12-9-6-3)49-43(46)37-34-31-28-26-23-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1
InChIKeyYKCBVNCFSIDZGF-FAIXQHPJSA-N
MW695.12 g/mol
LogP13.31
Rot. Bonds39

About [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate

[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate (PubChem CID 131778910) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
PubChem CID131778910
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H82O6/c1-4-7-10-13-15-17-19-20-21-22-24-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-12-9-6-3)49-43(46)37-34-31-28-26-23-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1
InChIKeyYKCBVNCFSIDZGF-FAIXQHPJSA-N
XLogP13.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 513.31
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)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate (CID 131778910) is [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate?
The InChIKey is YKCBVNCFSIDZGF-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H82O6/c1-4-7-10-13-15-17-19-20-21-22-24-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-12-9-6-3)49-43(46)37-34-31-28-26-23-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1.
What are the key properties of [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate?
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate has a molecular weight of 695.12 g/mol, XLogP of 13.31, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 131778910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).