[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate

C46H88O6 — CID 131778846

IUPAC[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H88O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-12-9-6-3)52-46(49)40-37-34-31-29-27-24-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1
InChIKeyMSRGGZNOLUJDFN-QLKFWGTOSA-N
MW737.20 g/mol
LogP14.48
Rot. Bonds42

About [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate

[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate (PubChem CID 131778846) has the molecular formula C46H88O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
PubChem CID131778846
Molecular FormulaC46H88O6
Molecular Weight737.20 g/mol
Exact Mass736.66
IUPAC Name[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H88O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-12-9-6-3)52-46(49)40-37-34-31-29-27-24-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1
InChIKeyMSRGGZNOLUJDFN-QLKFWGTOSA-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'}

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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)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate?
The IUPAC name of [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate (CID 131778846) is [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate?
The InChIKey is MSRGGZNOLUJDFN-QLKFWGTOSA-N. The full InChI is InChI=1S/C46H88O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-12-9-6-3)52-46(49)40-37-34-31-29-27-24-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1.
What are the key properties of [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate?
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate 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 [(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate is sourced from PubChem (CID 131778846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).