[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate

C37H72O5 — CID 131799718

IUPAC[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-9-7-5-6-8-10-12-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-13-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3/t35-/m1/s1
InChIKeyBRWGLQYJOZNWSE-PGUFJCEWSA-N
MW596.98 g/mol
LogP10.89
Rot. Bonds32

About [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate

[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate (PubChem CID 131799718) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
PubChem CID131799718
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-9-7-5-6-8-10-12-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-13-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3/t35-/m1/s1
InChIKeyBRWGLQYJOZNWSE-PGUFJCEWSA-N
XLogP10.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.89
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
[(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)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131799441
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate (CID 131799718) is [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
The InChIKey is BRWGLQYJOZNWSE-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-9-7-5-6-8-10-12-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-13-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3/t35-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate has a molecular weight of 596.98 g/mol, XLogP of 10.89, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate is sourced from PubChem (CID 131799718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).