[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate

C47H90O6 — CID 131813558

IUPAC[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C47H90O6/c1-6-9-10-11-12-15-24-29-34-39-47(50)53-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(5)8-3)40-51-45(48)37-32-27-22-17-14-13-16-20-25-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3/t42?,43?,44-/m0/s1
InChIKeyZRVQBRRGMJGDOD-DOGOYTCJSA-N
MW751.23 g/mol
LogP14.58
Rot. Bonds41

About [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate

[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate (PubChem CID 131813558) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
PubChem CID131813558
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C47H90O6/c1-6-9-10-11-12-15-24-29-34-39-47(50)53-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(5)8-3)40-51-45(48)37-32-27-22-17-14-13-16-20-25-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3/t42?,43?,44-/m0/s1
InChIKeyZRVQBRRGMJGDOD-DOGOYTCJSA-N
XLogP14.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.58
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-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate (CID 131813558) is [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate is CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
The InChIKey is ZRVQBRRGMJGDOD-DOGOYTCJSA-N. The full InChI is InChI=1S/C47H90O6/c1-6-9-10-11-12-15-24-29-34-39-47(50)53-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(5)8-3)40-51-45(48)37-32-27-22-17-14-13-16-20-25-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3/t42?,43?,44-/m0/s1.
What are the key properties of [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate?
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate has a molecular weight of 751.23 g/mol, XLogP of 14.58, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate is sourced from PubChem (CID 131813558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).