[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate

C45H88O5 — CID 131802771

IUPAC[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C45H88O5/c1-5-41(3)35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-44(47)49-40-43(39-46)50-45(48)38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-42(4)6-2/h41-43,46H,5-40H2,1-4H3/t41?,42?,43-/m0/s1
InChIKeyWAQFJFYENMEUSM-VFLVHKEISA-N
MW709.19 g/mol
LogP14.01
Rot. Bonds40

About [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate

[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131802771) has the molecular formula C45H88O5 and a molecular weight of 709.19 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
PubChem CID131802771
Molecular FormulaC45H88O5
Molecular Weight709.19 g/mol
Exact Mass708.66
IUPAC Name[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C45H88O5/c1-5-41(3)35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-44(47)49-40-43(39-46)50-45(48)38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-42(4)6-2/h41-43,46H,5-40H2,1-4H3/t41?,42?,43-/m0/s1
InChIKeyWAQFJFYENMEUSM-VFLVHKEISA-N
XLogP14.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.19
LogP ≤ 514.01
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)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802888
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802880
[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
CID 131802733
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
CID 131802465
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802240
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
CID 131802506
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802895
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
CID 131802441

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate (CID 131802771) is [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?
The InChIKey is WAQFJFYENMEUSM-VFLVHKEISA-N. The full InChI is InChI=1S/C45H88O5/c1-5-41(3)35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-44(47)49-40-43(39-46)50-45(48)38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-42(4)6-2/h41-43,46H,5-40H2,1-4H3/t41?,42?,43-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 709.19 g/mol, XLogP of 14.01, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131802771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).