[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate

C51H98O6 — CID 131816492

IUPAC[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C51H98O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-26-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-23-21-25-30-35-40-47(5)8-3)45-56-50(53)42-37-32-27-22-20-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m0/s1
InChIKeyMUWULCZKLJIXIW-ARIPYHFASA-N
MW807.34 g/mol
LogP16.14
Rot. Bonds45

About [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate

[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate (PubChem CID 131816492) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate
PubChem CID131816492
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C51H98O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-26-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-23-21-25-30-35-40-47(5)8-3)45-56-50(53)42-37-32-27-22-20-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m0/s1
InChIKeyMUWULCZKLJIXIW-ARIPYHFASA-N
XLogP16.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 516.14
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 [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate?
The IUPAC name of [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate (CID 131816492) is [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate.
What is the SMILES notation for [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate?
The canonical SMILES for [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate?
The InChIKey is MUWULCZKLJIXIW-ARIPYHFASA-N. The full InChI is InChI=1S/C51H98O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-26-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-23-21-25-30-35-40-47(5)8-3)45-56-50(53)42-37-32-27-22-20-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m0/s1.
What are the key properties of [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate?
[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate has a molecular weight of 807.34 g/mol, XLogP of 16.14, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] octadecanoate is sourced from PubChem (CID 131816492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).