[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate

C43H82O6 — CID 131803429

IUPAC[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C43H82O6/c1-6-7-8-9-10-11-12-13-17-23-28-33-41(44)47-36-40(37-48-42(45)34-29-24-20-19-22-27-32-39(4)5)49-43(46)35-30-25-18-15-14-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3/t40-/m1/s1
InChIKeyFNNYYWQRVMGQRH-RRHRGVEJSA-N
MW695.12 g/mol
LogP13.02
Rot. Bonds37

About [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate

[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate (PubChem CID 131803429) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
PubChem CID131803429
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C43H82O6/c1-6-7-8-9-10-11-12-13-17-23-28-33-41(44)47-36-40(37-48-42(45)34-29-24-20-19-22-27-32-39(4)5)49-43(46)35-30-25-18-15-14-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3/t40-/m1/s1
InChIKeyFNNYYWQRVMGQRH-RRHRGVEJSA-N
XLogP13.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 513.02
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
[(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
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
CID 131776489

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate?
The IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate (CID 131803429) is [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate.
What is the SMILES notation for [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate?
The canonical SMILES for [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate?
The InChIKey is FNNYYWQRVMGQRH-RRHRGVEJSA-N. The full InChI is InChI=1S/C43H82O6/c1-6-7-8-9-10-11-12-13-17-23-28-33-41(44)47-36-40(37-48-42(45)34-29-24-20-19-22-27-32-39(4)5)49-43(46)35-30-25-18-15-14-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3/t40-/m1/s1.
What are the key properties of [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate?
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate has a molecular weight of 695.12 g/mol, XLogP of 13.02, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate is sourced from PubChem (CID 131803429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).