[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate

C53H102O6 — CID 131770490

IUPAC[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-29-32-37-42-49(4)5)47-58-52(55)44-39-34-28-25-22-19-18-20-23-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m0/s1
InChIKeyUIYVVYGMDRLNNS-DPDRHGIRSA-N
MW835.39 g/mol
LogP16.92
Rot. Bonds47

About [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate

[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate (PubChem CID 131770490) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate.

Molecular Properties

Compound Name[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate
PubChem CID131770490
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-29-32-37-42-49(4)5)47-58-52(55)44-39-34-28-25-22-19-18-20-23-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m0/s1
InChIKeyUIYVVYGMDRLNNS-DPDRHGIRSA-N
XLogP16.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate 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)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate?
The IUPAC name of [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate (CID 131770490) is [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate.
What is the SMILES notation for [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate?
The canonical SMILES for [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate?
The InChIKey is UIYVVYGMDRLNNS-DPDRHGIRSA-N. The full InChI is InChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-29-32-37-42-49(4)5)47-58-52(55)44-39-34-28-25-22-19-18-20-23-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m0/s1.
What are the key properties of [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate?
[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate has a molecular weight of 835.39 g/mol, XLogP of 16.92, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate is sourced from PubChem (CID 131770490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).