[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate

C49H94O6 — CID 131803373

IUPAC[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-43(2)35-29-23-17-14-12-10-8-7-9-11-13-15-19-26-32-38-47(50)53-41-46(42-54-48(51)39-33-27-22-21-25-31-37-45(5)6)55-49(52)40-34-28-20-16-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3/t46-/m1/s1
InChIKeyRVFMMBKTGUCYND-YACUFSJGSA-N
MW779.28 g/mol
LogP15.22
Rot. Bonds42

About [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate

[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate (PubChem CID 131803373) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
PubChem CID131803373
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-43(2)35-29-23-17-14-12-10-8-7-9-11-13-15-19-26-32-38-47(50)53-41-46(42-54-48(51)39-33-27-22-21-25-31-37-45(5)6)55-49(52)40-34-28-20-16-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3/t46-/m1/s1
InChIKeyRVFMMBKTGUCYND-YACUFSJGSA-N
XLogP15.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.22
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'}

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Related Compounds

[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131811329
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
The IUPAC name of [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate (CID 131803373) is [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate.
What is the SMILES notation for [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
The canonical SMILES for [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
The InChIKey is RVFMMBKTGUCYND-YACUFSJGSA-N. The full InChI is InChI=1S/C49H94O6/c1-43(2)35-29-23-17-14-12-10-8-7-9-11-13-15-19-26-32-38-47(50)53-41-46(42-54-48(51)39-33-27-22-21-25-31-37-45(5)6)55-49(52)40-34-28-20-16-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3/t46-/m1/s1.
What are the key properties of [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate?
[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate has a molecular weight of 779.28 g/mol, XLogP of 15.22, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate is sourced from PubChem (CID 131803373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).