[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate

C35H68O5 — CID 131802841

IUPAC[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
SMILESCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H68O5/c1-4-5-6-21-26-29-35(38)40-33(30-36)31-39-34(37)28-25-23-20-18-16-14-12-10-8-7-9-11-13-15-17-19-22-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1
InChIKeyLYYWTCSOJQNNNP-XIFFEERXSA-N
MW568.92 g/mol
LogP10.25
Rot. Bonds31

About [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate

[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate (PubChem CID 131802841) has the molecular formula C35H68O5 and a molecular weight of 568.92 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
PubChem CID131802841
Molecular FormulaC35H68O5
Molecular Weight568.92 g/mol
Exact Mass568.51
IUPAC Name[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
SMILESCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H68O5/c1-4-5-6-21-26-29-35(38)40-33(30-36)31-39-34(37)28-25-23-20-18-16-14-12-10-8-7-9-11-13-15-17-19-22-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1
InChIKeyLYYWTCSOJQNNNP-XIFFEERXSA-N
XLogP10.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate 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-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
CID 131802721
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131802273
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate (CID 131802841) is [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate is CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate?
The InChIKey is LYYWTCSOJQNNNP-XIFFEERXSA-N. The full InChI is InChI=1S/C35H68O5/c1-4-5-6-21-26-29-35(38)40-33(30-36)31-39-34(37)28-25-23-20-18-16-14-12-10-8-7-9-11-13-15-17-19-22-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate?
[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate has a molecular weight of 568.92 g/mol, XLogP of 10.25, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 131802841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).