[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate

C44H86O5 — CID 131802823

IUPAC[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O5/c1-40(2)34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-43(46)48-39-42(38-45)49-44(47)37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-41(3)4/h40-42,45H,5-39H2,1-4H3/t42-/m0/s1
InChIKeyHQNLGTNSVFJYPC-WBCKFURZSA-N
MW695.17 g/mol
LogP13.62
Rot. Bonds39

About [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate (PubChem CID 131802823) has the molecular formula C44H86O5 and a molecular weight of 695.17 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
PubChem CID131802823
Molecular FormulaC44H86O5
Molecular Weight695.17 g/mol
Exact Mass694.65
IUPAC Name[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O5/c1-40(2)34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-43(46)48-39-42(38-45)49-44(47)37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-41(3)4/h40-42,45H,5-39H2,1-4H3/t42-/m0/s1
InChIKeyHQNLGTNSVFJYPC-WBCKFURZSA-N
XLogP13.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 513.62
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)-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
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[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-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate (CID 131802823) is [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
The InChIKey is HQNLGTNSVFJYPC-WBCKFURZSA-N. The full InChI is InChI=1S/C44H86O5/c1-40(2)34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-43(46)48-39-42(38-45)49-44(47)37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-41(3)4/h40-42,45H,5-39H2,1-4H3/t42-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate?
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate has a molecular weight of 695.17 g/mol, XLogP of 13.62, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate is sourced from PubChem (CID 131802823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).