[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate

C49H94O6 — CID 131806767

IUPAC[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-34-38-42-49(52)55-46(44-54-48(51)41-37-33-30-29-31-35-39-45(3)4)43-53-47(50)40-36-32-27-25-16-14-12-10-8-6-2/h45-46H,5-44H2,1-4H3/t46-/m0/s1
InChIKeyASTIEHFGDMXOPX-DXQCBLCSSA-N
MW779.28 g/mol
LogP15.50
Rot. Bonds44

About [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate

[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate (PubChem CID 131806767) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate
PubChem CID131806767
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-34-38-42-49(52)55-46(44-54-48(51)41-37-33-30-29-31-35-39-45(3)4)43-53-47(50)40-36-32-27-25-16-14-12-10-8-6-2/h45-46H,5-44H2,1-4H3/t46-/m0/s1
InChIKeyASTIEHFGDMXOPX-DXQCBLCSSA-N
XLogP15.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.50
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
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate?
The IUPAC name of [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate (CID 131806767) is [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate?
The InChIKey is ASTIEHFGDMXOPX-DXQCBLCSSA-N. The full InChI is InChI=1S/C49H94O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-34-38-42-49(52)55-46(44-54-48(51)41-37-33-30-29-31-35-39-45(3)4)43-53-47(50)40-36-32-27-25-16-14-12-10-8-6-2/h45-46H,5-44H2,1-4H3/t46-/m0/s1.
What are the key properties of [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate?
[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate has a molecular weight of 779.28 g/mol, XLogP of 15.50, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 131806767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).