[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate

C48H92O6 — CID 131805636

IUPAC[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C48H92O6/c1-6-9-10-11-12-13-14-15-16-17-18-22-28-33-38-46(49)52-41-45(42-53-47(50)39-34-29-25-24-27-32-37-44(5)8-3)54-48(51)40-35-30-23-20-19-21-26-31-36-43(4)7-2/h43-45H,6-42H2,1-5H3/t43?,44?,45-/m1/s1
InChIKeyCIQNTHVSCDOEHI-QHWTXXSQSA-N
MW765.26 g/mol
LogP14.97
Rot. Bonds42

About [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate

[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate (PubChem CID 131805636) has the molecular formula C48H92O6 and a molecular weight of 765.26 g/mol. Its IUPAC name is [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate.

Molecular Properties

Compound Name[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate
PubChem CID131805636
Molecular FormulaC48H92O6
Molecular Weight765.26 g/mol
Exact Mass764.69
IUPAC Name[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C48H92O6/c1-6-9-10-11-12-13-14-15-16-17-18-22-28-33-38-46(49)52-41-45(42-53-47(50)39-34-29-25-24-27-32-37-44(5)8-3)54-48(51)40-35-30-23-20-19-21-26-31-36-43(4)7-2/h43-45H,6-42H2,1-5H3/t43?,44?,45-/m1/s1
InChIKeyCIQNTHVSCDOEHI-QHWTXXSQSA-N
XLogP14.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 514.97
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-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate?
The IUPAC name of [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate (CID 131805636) is [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate.
What is the SMILES notation for [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate?
The canonical SMILES for [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate?
The InChIKey is CIQNTHVSCDOEHI-QHWTXXSQSA-N. The full InChI is InChI=1S/C48H92O6/c1-6-9-10-11-12-13-14-15-16-17-18-22-28-33-38-46(49)52-41-45(42-53-47(50)39-34-29-25-24-27-32-37-44(5)8-3)54-48(51)40-35-30-23-20-19-21-26-31-36-43(4)7-2/h43-45H,6-42H2,1-5H3/t43?,44?,45-/m1/s1.
What are the key properties of [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate?
[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate has a molecular weight of 765.26 g/mol, XLogP of 14.97, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate is sourced from PubChem (CID 131805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).