[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate

C43H84O5 — CID 131802446

IUPAC[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-17-21-24-27-30-33-36-42(45)47-39-41(38-44)48-43(46)37-34-31-28-25-22-19-16-14-12-11-13-15-18-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1
InChIKeyWJZSPTPXIBZNMV-RWYGWLOXSA-N
MW681.14 g/mol
LogP13.37
Rot. Bonds39

About [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate (PubChem CID 131802446) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
PubChem CID131802446
Molecular FormulaC43H84O5
Molecular Weight681.14 g/mol
Exact Mass680.63
IUPAC Name[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-17-21-24-27-30-33-36-42(45)47-39-41(38-44)48-43(46)37-34-31-28-25-22-19-16-14-12-11-13-15-18-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1
InChIKeyWJZSPTPXIBZNMV-RWYGWLOXSA-N
XLogP13.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.37
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)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
CID 131802721
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131802273
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
The IUPAC name of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate (CID 131802446) is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
The InChIKey is WJZSPTPXIBZNMV-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-17-21-24-27-30-33-36-42(45)47-39-41(38-44)48-43(46)37-34-31-28-25-22-19-16-14-12-11-13-15-18-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1.
What are the key properties of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 681.14 g/mol, XLogP of 13.37, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131802446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).