[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C55H106O6 — CID 131811547

IUPAC[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C55H106O6/c1-7-50(5)42-36-30-23-19-17-15-13-11-9-10-12-14-16-18-20-26-34-40-46-55(58)61-52(48-60-54(57)45-39-33-28-27-29-35-41-49(3)4)47-59-53(56)44-38-32-25-22-21-24-31-37-43-51(6)8-2/h49-52H,7-48H2,1-6H3/t50?,51?,52-/m0/s1
InChIKeyPTEMIMTZBJBWJP-DILADQALSA-N
MW863.45 g/mol
LogP17.56
Rot. Bonds48

About [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 131811547) has the molecular formula C55H106O6 and a molecular weight of 863.45 g/mol. Its IUPAC name is [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
PubChem CID131811547
Molecular FormulaC55H106O6
Molecular Weight863.45 g/mol
Exact Mass862.80
IUPAC Name[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C55H106O6/c1-7-50(5)42-36-30-23-19-17-15-13-11-9-10-12-14-16-18-20-26-34-40-46-55(58)61-52(48-60-54(57)45-39-33-28-27-29-35-41-49(3)4)47-59-53(56)44-38-32-25-22-21-24-31-37-43-51(6)8-2/h49-52H,7-48H2,1-6H3/t50?,51?,52-/m0/s1
InChIKeyPTEMIMTZBJBWJP-DILADQALSA-N
XLogP17.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.45
LogP ≤ 517.56
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)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813977
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 22-methyltetracosanoate
CID 131811854

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 131811547) is [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The InChIKey is PTEMIMTZBJBWJP-DILADQALSA-N. The full InChI is InChI=1S/C55H106O6/c1-7-50(5)42-36-30-23-19-17-15-13-11-9-10-12-14-16-18-20-26-34-40-46-55(58)61-52(48-60-54(57)45-39-33-28-27-29-35-41-49(3)4)47-59-53(56)44-38-32-25-22-21-24-31-37-43-51(6)8-2/h49-52H,7-48H2,1-6H3/t50?,51?,52-/m0/s1.
What are the key properties of [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 863.45 g/mol, XLogP of 17.56, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131811547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).