[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate

C45H86O6 — CID 131812046

IUPAC[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C45H86O6/c1-39(2)31-25-19-13-9-7-8-10-15-22-28-34-43(46)49-37-42(38-50-44(47)35-29-23-18-17-21-27-33-41(5)6)51-45(48)36-30-24-16-12-11-14-20-26-32-40(3)4/h39-42H,7-38H2,1-6H3/t42-/m0/s1
InChIKeyAEKGKVMUOFLWJS-WBCKFURZSA-N
MW723.18 g/mol
LogP13.66
Rot. Bonds38

About [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate

[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate (PubChem CID 131812046) has the molecular formula C45H86O6 and a molecular weight of 723.18 g/mol. Its IUPAC name is [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
PubChem CID131812046
Molecular FormulaC45H86O6
Molecular Weight723.18 g/mol
Exact Mass722.64
IUPAC Name[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C45H86O6/c1-39(2)31-25-19-13-9-7-8-10-15-22-28-34-43(46)49-37-42(38-50-44(47)35-29-23-18-17-21-27-33-41(5)6)51-45(48)36-30-24-16-12-11-14-20-26-32-40(3)4/h39-42H,7-38H2,1-6H3/t42-/m0/s1
InChIKeyAEKGKVMUOFLWJS-WBCKFURZSA-N
XLogP13.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 513.66
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
[(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
[(2S)-1-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807013

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate?
The IUPAC name of [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate (CID 131812046) is [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate.
What is the SMILES notation for [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate?
The canonical SMILES for [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate?
The InChIKey is AEKGKVMUOFLWJS-WBCKFURZSA-N. The full InChI is InChI=1S/C45H86O6/c1-39(2)31-25-19-13-9-7-8-10-15-22-28-34-43(46)49-37-42(38-50-44(47)35-29-23-18-17-21-27-33-41(5)6)51-45(48)36-30-24-16-12-11-14-20-26-32-40(3)4/h39-42H,7-38H2,1-6H3/t42-/m0/s1.
What are the key properties of [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate?
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate has a molecular weight of 723.18 g/mol, XLogP of 13.66, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate is sourced from PubChem (CID 131812046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).