[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate

C26H50O5 — CID 131802113

IUPAC[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C26H50O5/c1-4-6-7-8-9-13-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-10-12-15-18-23(3)5-2/h23-24,27H,4-22H2,1-3H3/t23?,24-/m0/s1
InChIKeyAMRSBVODZRRKES-CGAIIQECSA-N
MW442.68 g/mol
LogP6.74
Rot. Bonds22

About [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate

[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate (PubChem CID 131802113) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate
PubChem CID131802113
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C26H50O5/c1-4-6-7-8-9-13-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-10-12-15-18-23(3)5-2/h23-24,27H,4-22H2,1-3H3/t23?,24-/m0/s1
InChIKeyAMRSBVODZRRKES-CGAIIQECSA-N
XLogP6.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate (CID 131802113) is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate is CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate?
The InChIKey is AMRSBVODZRRKES-CGAIIQECSA-N. The full InChI is InChI=1S/C26H50O5/c1-4-6-7-8-9-13-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-10-12-15-18-23(3)5-2/h23-24,27H,4-22H2,1-3H3/t23?,24-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate?
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate has a molecular weight of 442.68 g/mol, XLogP of 6.74, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate is sourced from PubChem (CID 131802113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).