[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate

C49H96O5 — CID 131802895

IUPAC[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C49H96O5/c1-4-6-7-8-9-10-11-12-13-14-18-22-25-28-31-34-37-40-43-49(52)54-47(44-50)45-53-48(51)42-39-36-33-30-27-24-21-19-16-15-17-20-23-26-29-32-35-38-41-46(3)5-2/h46-47,50H,4-45H2,1-3H3/t46?,47-/m0/s1
InChIKeyQFHUDXRHNWKVGV-BRQCZXMFSA-N
MW765.30 g/mol
LogP15.71
Rot. Bonds45

About [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate

[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate (PubChem CID 131802895) has the molecular formula C49H96O5 and a molecular weight of 765.30 g/mol. Its IUPAC name is [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
PubChem CID131802895
Molecular FormulaC49H96O5
Molecular Weight765.30 g/mol
Exact Mass764.73
IUPAC Name[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C49H96O5/c1-4-6-7-8-9-10-11-12-13-14-18-22-25-28-31-34-37-40-43-49(52)54-47(44-50)45-53-48(51)42-39-36-33-30-27-24-21-19-16-15-17-20-23-26-29-32-35-38-41-46(3)5-2/h46-47,50H,4-45H2,1-3H3/t46?,47-/m0/s1
InChIKeyQFHUDXRHNWKVGV-BRQCZXMFSA-N
XLogP15.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.30
LogP ≤ 515.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
CID 131802465
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
CID 131802506
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
CID 131802441
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131802236
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131805472
[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131774832
[(2S)-3-(14-methylhexadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
CID 131775459

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate (CID 131802895) is [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
The InChIKey is QFHUDXRHNWKVGV-BRQCZXMFSA-N. The full InChI is InChI=1S/C49H96O5/c1-4-6-7-8-9-10-11-12-13-14-18-22-25-28-31-34-37-40-43-49(52)54-47(44-50)45-53-48(51)42-39-36-33-30-27-24-21-19-16-15-17-20-23-26-29-32-35-38-41-46(3)5-2/h46-47,50H,4-45H2,1-3H3/t46?,47-/m0/s1.
What are the key properties of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate has a molecular weight of 765.30 g/mol, XLogP of 15.71, 45 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 131802895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).