[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate

C36H70O5 — CID 131799441

IUPAC[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C36H70O5/c1-32(2)26-22-18-14-12-10-8-6-5-7-9-11-13-15-20-24-28-35(38)40-30-34(37)31-41-36(39)29-25-21-17-16-19-23-27-33(3)4/h32-34,37H,5-31H2,1-4H3/t34-/m1/s1
InChIKeyHJYBICCSZCEBOO-UUWRZZSWSA-N
MW582.95 g/mol
LogP10.50
Rot. Bonds31

About [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate

[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate (PubChem CID 131799441) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
PubChem CID131799441
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Name[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C36H70O5/c1-32(2)26-22-18-14-12-10-8-6-5-7-9-11-13-15-20-24-28-35(38)40-30-34(37)31-41-36(39)29-25-21-17-16-19-23-27-33(3)4/h32-34,37H,5-31H2,1-4H3/t34-/m1/s1
InChIKeyHJYBICCSZCEBOO-UUWRZZSWSA-N
XLogP10.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 510.50
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

[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
CID 131799782
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate (CID 131799441) is [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
The InChIKey is HJYBICCSZCEBOO-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H70O5/c1-32(2)26-22-18-14-12-10-8-6-5-7-9-11-13-15-20-24-28-35(38)40-30-34(37)31-41-36(39)29-25-21-17-16-19-23-27-33(3)4/h32-34,37H,5-31H2,1-4H3/t34-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate has a molecular weight of 582.95 g/mol, XLogP of 10.50, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate is sourced from PubChem (CID 131799441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).