[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate

C37H72O5 — CID 131800571

IUPAC[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C37H72O5/c1-5-33(3)27-23-19-15-13-11-9-7-8-10-12-14-16-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-17-20-24-28-34(4)6-2/h33-35,38H,5-32H2,1-4H3/t33?,34?,35-/m0/s1
InChIKeyJFUALYZCHYWPPG-YLNHBKTGSA-N
MW596.98 g/mol
LogP10.89
Rot. Bonds32

About [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate

[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131800571) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
PubChem CID131800571
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C37H72O5/c1-5-33(3)27-23-19-15-13-11-9-7-8-10-12-14-16-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-17-20-24-28-34(4)6-2/h33-35,38H,5-32H2,1-4H3/t33?,34?,35-/m0/s1
InChIKeyJFUALYZCHYWPPG-YLNHBKTGSA-N
XLogP10.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate 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

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
CID 131800330
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
CID 131799494
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate (CID 131800571) is [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate?
The InChIKey is JFUALYZCHYWPPG-YLNHBKTGSA-N. The full InChI is InChI=1S/C37H72O5/c1-5-33(3)27-23-19-15-13-11-9-7-8-10-12-14-16-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-17-20-24-28-34(4)6-2/h33-35,38H,5-32H2,1-4H3/t33?,34?,35-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate?
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 596.98 g/mol, XLogP of 10.89, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131800571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).