[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate

C38H74O5 — CID 131799984

IUPAC[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O5/c1-34(2)28-24-20-16-12-8-6-5-7-9-14-18-22-26-30-37(40)42-32-36(39)33-43-38(41)31-27-23-19-15-11-10-13-17-21-25-29-35(3)4/h34-36,39H,5-33H2,1-4H3/t36-/m1/s1
InChIKeyGHHRGTGOQCIMDQ-PSXMRANNSA-N
MW611.01 g/mol
LogP11.28
Rot. Bonds33

About [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate

[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate (PubChem CID 131799984) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
PubChem CID131799984
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Name[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O5/c1-34(2)28-24-20-16-12-8-6-5-7-9-14-18-22-26-30-37(40)42-32-36(39)33-43-38(41)31-27-23-19-15-11-10-13-17-21-25-29-35(3)4/h34-36,39H,5-33H2,1-4H3/t36-/m1/s1
InChIKeyGHHRGTGOQCIMDQ-PSXMRANNSA-N
XLogP11.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate with MolForge

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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
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate (CID 131799984) is [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate is CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate?
The InChIKey is GHHRGTGOQCIMDQ-PSXMRANNSA-N. The full InChI is InChI=1S/C38H74O5/c1-34(2)28-24-20-16-12-8-6-5-7-9-14-18-22-26-30-37(40)42-32-36(39)33-43-38(41)31-27-23-19-15-11-10-13-17-21-25-29-35(3)4/h34-36,39H,5-33H2,1-4H3/t36-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate?
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate has a molecular weight of 611.01 g/mol, XLogP of 11.28, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate is sourced from PubChem (CID 131799984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).