[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate

C47H90O6 — CID 131813977

IUPAC[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H90O6/c1-7-43(6)35-29-23-17-10-8-9-11-18-24-30-36-45(48)51-39-44(40-52-46(49)37-31-25-20-14-16-22-28-34-42(4)5)53-47(50)38-32-26-19-13-12-15-21-27-33-41(2)3/h41-44H,7-40H2,1-6H3/t43?,44-/m0/s1
InChIKeyRBFPMGLFKFXSRB-GGEHFJKESA-N
MW751.23 g/mol
LogP14.44
Rot. Bonds40

About [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate

[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate (PubChem CID 131813977) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
PubChem CID131813977
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H90O6/c1-7-43(6)35-29-23-17-10-8-9-11-18-24-30-36-45(48)51-39-44(40-52-46(49)37-31-25-20-14-16-22-28-34-42(4)5)53-47(50)38-32-26-19-13-12-15-21-27-33-41(2)3/h41-44H,7-40H2,1-6H3/t43?,44-/m0/s1
InChIKeyRBFPMGLFKFXSRB-GGEHFJKESA-N
XLogP14.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.44
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

[(2S)-3-(14-methylhexadecanoyloxy)-2-(15-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816813
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
CID 131805739
[(2R)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131807265
[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131807476
[(2S)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131817234
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131813838
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807078
[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
CID 131815297
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131806584
[(2R)-3-(20-methylhenicosanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 22-methyltricosanoate
CID 131775852
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811547
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 22-methyltetracosanoate
CID 131811854

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate?
The IUPAC name of [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate (CID 131813977) is [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate?
The InChIKey is RBFPMGLFKFXSRB-GGEHFJKESA-N. The full InChI is InChI=1S/C47H90O6/c1-7-43(6)35-29-23-17-10-8-9-11-18-24-30-36-45(48)51-39-44(40-52-46(49)37-31-25-20-14-16-22-28-34-42(4)5)53-47(50)38-32-26-19-13-12-15-21-27-33-41(2)3/h41-44H,7-40H2,1-6H3/t43?,44-/m0/s1.
What are the key properties of [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate?
[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate has a molecular weight of 751.23 g/mol, XLogP of 14.44, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate is sourced from PubChem (CID 131813977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).