[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate

C51H98O6 — CID 131805472

IUPAC[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C51H98O6/c1-6-9-10-11-12-13-18-23-26-33-38-43-51(54)57-48(45-56-50(53)42-37-32-28-27-30-35-40-47(5)8-3)44-55-49(52)41-36-31-25-22-20-17-15-14-16-19-21-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m1/s1
InChIKeyNBYOXVQUAUPFSH-OCPMVZMQSA-N
MW807.34 g/mol
LogP16.14
Rot. Bonds45

About [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate

[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate (PubChem CID 131805472) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
PubChem CID131805472
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C51H98O6/c1-6-9-10-11-12-13-18-23-26-33-38-43-51(54)57-48(45-56-50(53)42-37-32-28-27-30-35-40-47(5)8-3)44-55-49(52)41-36-31-25-22-20-17-15-14-16-19-21-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m1/s1
InChIKeyNBYOXVQUAUPFSH-OCPMVZMQSA-N
XLogP16.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 516.14
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 [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 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

[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
The IUPAC name of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate (CID 131805472) is [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate.
What is the SMILES notation for [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
The canonical SMILES for [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
The InChIKey is NBYOXVQUAUPFSH-OCPMVZMQSA-N. The full InChI is InChI=1S/C51H98O6/c1-6-9-10-11-12-13-18-23-26-33-38-43-51(54)57-48(45-56-50(53)42-37-32-28-27-30-35-40-47(5)8-3)44-55-49(52)41-36-31-25-22-20-17-15-14-16-19-21-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m1/s1.
What are the key properties of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate has a molecular weight of 807.34 g/mol, XLogP of 16.14, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate is sourced from PubChem (CID 131805472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).