[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate

C46H90O5 — CID 131802831

IUPAC[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-8-5-6-10-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1
InChIKeyAJRCZXAVDHFWMD-SJARJILFSA-N
MW723.22 g/mol
LogP14.40
Rot. Bonds41

About [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate (PubChem CID 131802831) has the molecular formula C46H90O5 and a molecular weight of 723.22 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
PubChem CID131802831
Molecular FormulaC46H90O5
Molecular Weight723.22 g/mol
Exact Mass722.68
IUPAC Name[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-8-5-6-10-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1
InChIKeyAJRCZXAVDHFWMD-SJARJILFSA-N
XLogP14.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 514.40
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

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate (CID 131802831) is [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate?
The InChIKey is AJRCZXAVDHFWMD-SJARJILFSA-N. The full InChI is InChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-8-5-6-10-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate?
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate has a molecular weight of 723.22 g/mol, XLogP of 14.40, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate is sourced from PubChem (CID 131802831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).