[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate

C36H70O5 — CID 131800092

IUPAC[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m1/s1
InChIKeyXZIJXGWQTNCJCA-UUWRZZSWSA-N
MW582.95 g/mol
LogP10.79
Rot. Bonds33

About [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate

[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate (PubChem CID 131800092) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate.

Molecular Properties

Compound Name[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
PubChem CID131800092
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Name[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m1/s1
InChIKeyXZIJXGWQTNCJCA-UUWRZZSWSA-N
XLogP10.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[3-(2-aminoacetyl)oxy-2-hydroxypropyl] tetradecanoate
CID 91467511
2-hydroxybutyl dodecanoate
CID 22965532
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate?
The IUPAC name of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate (CID 131800092) is [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate.
What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate?
The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate?
The InChIKey is XZIJXGWQTNCJCA-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m1/s1.
What are the key properties of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate?
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate has a molecular weight of 582.95 g/mol, XLogP of 10.79, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate is sourced from PubChem (CID 131800092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).