[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate

C40H76O6 — CID 131779448

IUPAC[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O6/c1-6-7-8-18-25-30-38(41)44-33-37(46-40(43)32-27-22-17-13-12-15-20-24-29-36(4)5)34-45-39(42)31-26-21-16-11-9-10-14-19-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1
InChIKeyZURCRZBDEILJHL-QNGWXLTQSA-N
MW653.04 g/mol
LogP11.85
Rot. Bonds34

About [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate

[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate (PubChem CID 131779448) has the molecular formula C40H76O6 and a molecular weight of 653.04 g/mol. Its IUPAC name is [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate
PubChem CID131779448
Molecular FormulaC40H76O6
Molecular Weight653.04 g/mol
Exact Mass652.56
IUPAC Name[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O6/c1-6-7-8-18-25-30-38(41)44-33-37(46-40(43)32-27-22-17-13-12-15-20-24-29-36(4)5)34-45-39(42)31-26-21-16-11-9-10-14-19-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1
InChIKeyZURCRZBDEILJHL-QNGWXLTQSA-N
XLogP11.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 511.85
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)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate?
The IUPAC name of [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate (CID 131779448) is [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate is CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate?
The InChIKey is ZURCRZBDEILJHL-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H76O6/c1-6-7-8-18-25-30-38(41)44-33-37(46-40(43)32-27-22-17-13-12-15-20-24-29-36(4)5)34-45-39(42)31-26-21-16-11-9-10-14-19-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1.
What are the key properties of [(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate?
[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate has a molecular weight of 653.04 g/mol, XLogP of 11.85, 34 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-octanoyloxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 131779448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).