[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate

C39H76O5 — CID 131799886

IUPAC[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-10-8-6-5-7-9-11-15-19-23-27-31-38(41)43-33-37(40)34-44-39(42)32-28-24-20-16-12-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m1/s1
InChIKeyVDVIHPIXGLEICR-DIPNUNPCSA-N
MW625.03 g/mol
LogP11.67
Rot. Bonds34

About [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate

[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate (PubChem CID 131799886) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
PubChem CID131799886
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-10-8-6-5-7-9-11-15-19-23-27-31-38(41)43-33-37(40)34-44-39(42)32-28-24-20-16-12-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m1/s1
InChIKeyVDVIHPIXGLEICR-DIPNUNPCSA-N
XLogP11.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 511.67
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-(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)-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)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate (CID 131799886) is [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate?
The InChIKey is VDVIHPIXGLEICR-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-10-8-6-5-7-9-11-15-19-23-27-31-38(41)43-33-37(40)34-44-39(42)32-28-24-20-16-12-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate?
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate has a molecular weight of 625.03 g/mol, XLogP of 11.67, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate is sourced from PubChem (CID 131799886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).