[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate

C52H100O6 — CID 131810370

IUPAC[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-7-46(4)38-32-26-20-14-10-12-16-23-29-35-41-50(53)56-44-49(45-57-51(54)42-36-30-24-19-18-22-28-34-40-48(6)9-3)58-52(55)43-37-31-25-17-13-11-15-21-27-33-39-47(5)8-2/h46-49H,7-45H2,1-6H3/t46?,47?,48?,49-/m1/s1
InChIKeyKIDCTWBFUZORFT-VODINKAZSA-N
MW821.37 g/mol
LogP16.39
Rot. Bonds45

About [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate

[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate (PubChem CID 131810370) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
PubChem CID131810370
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-7-46(4)38-32-26-20-14-10-12-16-23-29-35-41-50(53)56-44-49(45-57-51(54)42-36-30-24-19-18-22-28-34-40-48(6)9-3)58-52(55)43-37-31-25-17-13-11-15-21-27-33-39-47(5)8-2/h46-49H,7-45H2,1-6H3/t46?,47?,48?,49-/m1/s1
InChIKeyKIDCTWBFUZORFT-VODINKAZSA-N
XLogP16.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 516.39
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)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776841
[(2S)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777169
[(2S)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776808
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
CID 131805122
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131813854
[(2S)-3-(10-methyldodecanoyloxy)-2-pentadecanoyloxypropyl] 22-methyltetracosanoate
CID 131777035
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate
CID 131779390
[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate
CID 131804272
[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate
CID 131816492

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
The IUPAC name of [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate (CID 131810370) is [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate.
What is the SMILES notation for [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
The canonical SMILES for [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
The InChIKey is KIDCTWBFUZORFT-VODINKAZSA-N. The full InChI is InChI=1S/C52H100O6/c1-7-46(4)38-32-26-20-14-10-12-16-23-29-35-41-50(53)56-44-49(45-57-51(54)42-36-30-24-19-18-22-28-34-40-48(6)9-3)58-52(55)43-37-31-25-17-13-11-15-21-27-33-39-47(5)8-2/h46-49H,7-45H2,1-6H3/t46?,47?,48?,49-/m1/s1.
What are the key properties of [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate has a molecular weight of 821.37 g/mol, XLogP of 16.39, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate is sourced from PubChem (CID 131810370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).