[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate

C40H76O6 — CID 131804771

IUPAC[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C40H76O6/c1-4-7-10-13-15-17-19-20-21-23-25-28-30-33-39(42)45-36-37(46-40(43)34-31-26-12-9-6-3)35-44-38(41)32-29-27-24-22-18-16-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1
InChIKeyBVAWLAVCGYMHHH-QNGWXLTQSA-N
MW653.04 g/mol
LogP12.14
Rot. Bonds36

About [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate

[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate (PubChem CID 131804771) has the molecular formula C40H76O6 and a molecular weight of 653.04 g/mol. Its IUPAC name is [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
PubChem CID131804771
Molecular FormulaC40H76O6
Molecular Weight653.04 g/mol
Exact Mass652.56
IUPAC Name[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C40H76O6/c1-4-7-10-13-15-17-19-20-21-23-25-28-30-33-39(42)45-36-37(46-40(43)34-31-26-12-9-6-3)35-44-38(41)32-29-27-24-22-18-16-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1
InChIKeyBVAWLAVCGYMHHH-QNGWXLTQSA-N
XLogP12.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 512.14
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-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate (CID 131804771) is [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate?
The InChIKey is BVAWLAVCGYMHHH-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H76O6/c1-4-7-10-13-15-17-19-20-21-23-25-28-30-33-39(42)45-36-37(46-40(43)34-31-26-12-9-6-3)35-44-38(41)32-29-27-24-22-18-16-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1.
What are the key properties of [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate?
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate has a molecular weight of 653.04 g/mol, XLogP of 12.14, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 131804771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).