[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate

C41H80O5 — CID 131802265

IUPAC[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C41H80O5/c1-4-6-7-8-9-10-22-25-28-31-34-40(43)45-37-39(36-42)46-41(44)35-32-29-26-23-20-18-16-14-12-11-13-15-17-19-21-24-27-30-33-38(3)5-2/h38-39,42H,4-37H2,1-3H3/t38?,39-/m0/s1
InChIKeyBSFCVEFBYAXNNJ-RVFUZGKFSA-N
MW653.09 g/mol
LogP12.59
Rot. Bonds37

About [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131802265) has the molecular formula C41H80O5 and a molecular weight of 653.09 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
PubChem CID131802265
Molecular FormulaC41H80O5
Molecular Weight653.09 g/mol
Exact Mass652.60
IUPAC Name[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C41H80O5/c1-4-6-7-8-9-10-22-25-28-31-34-40(43)45-37-39(36-42)46-41(44)35-32-29-26-23-20-18-16-14-12-11-13-15-17-19-21-24-27-30-33-38(3)5-2/h38-39,42H,4-37H2,1-3H3/t38?,39-/m0/s1
InChIKeyBSFCVEFBYAXNNJ-RVFUZGKFSA-N
XLogP12.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 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-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-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
[(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)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 131802265) is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The InChIKey is BSFCVEFBYAXNNJ-RVFUZGKFSA-N. The full InChI is InChI=1S/C41H80O5/c1-4-6-7-8-9-10-22-25-28-31-34-40(43)45-37-39(36-42)46-41(44)35-32-29-26-23-20-18-16-14-12-11-13-15-17-19-21-24-27-30-33-38(3)5-2/h38-39,42H,4-37H2,1-3H3/t38?,39-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 653.09 g/mol, XLogP of 12.59, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131802265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).