[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate

C43H84O5 — CID 131800396

IUPAC[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H84O5/c1-5-40(4)34-30-26-22-18-14-10-6-7-11-15-19-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39(2)3/h39-41,44H,5-38H2,1-4H3/t40?,41-/m1/s1
InChIKeyCPBIYZJAWMNFAP-PUOOBJKZSA-N
MW681.14 g/mol
LogP13.23
Rot. Bonds38

About [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate

[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131800396) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
PubChem CID131800396
Molecular FormulaC43H84O5
Molecular Weight681.14 g/mol
Exact Mass680.63
IUPAC Name[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H84O5/c1-5-40(4)34-30-26-22-18-14-10-6-7-11-15-19-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39(2)3/h39-41,44H,5-38H2,1-4H3/t40?,41-/m1/s1
InChIKeyCPBIYZJAWMNFAP-PUOOBJKZSA-N
XLogP13.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.23
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-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate (CID 131800396) is [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate?
The InChIKey is CPBIYZJAWMNFAP-PUOOBJKZSA-N. The full InChI is InChI=1S/C43H84O5/c1-5-40(4)34-30-26-22-18-14-10-6-7-11-15-19-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39(2)3/h39-41,44H,5-38H2,1-4H3/t40?,41-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate?
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 681.14 g/mol, XLogP of 13.23, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131800396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).