[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate

C45H88O5 — CID 131802886

IUPAC[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C45H88O5/c1-4-6-7-8-9-10-11-12-20-24-27-30-33-36-39-45(48)50-43(40-46)41-49-44(47)38-35-32-29-26-23-21-18-16-14-13-15-17-19-22-25-28-31-34-37-42(3)5-2/h42-43,46H,4-41H2,1-3H3/t42?,43-/m0/s1
InChIKeyVCFBKORWBFKFFH-ZZLFMUNJSA-N
MW709.19 g/mol
LogP14.15
Rot. Bonds41

About [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate

[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate (PubChem CID 131802886) has the molecular formula C45H88O5 and a molecular weight of 709.19 g/mol. Its IUPAC name is [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
PubChem CID131802886
Molecular FormulaC45H88O5
Molecular Weight709.19 g/mol
Exact Mass708.66
IUPAC Name[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C45H88O5/c1-4-6-7-8-9-10-11-12-20-24-27-30-33-36-39-45(48)50-43(40-46)41-49-44(47)38-35-32-29-26-23-21-18-16-14-13-15-17-19-22-25-28-31-34-37-42(3)5-2/h42-43,46H,4-41H2,1-3H3/t42?,43-/m0/s1
InChIKeyVCFBKORWBFKFFH-ZZLFMUNJSA-N
XLogP14.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.19
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
CID 131802465
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
CID 131802506
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802895
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
CID 131802441
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131802236
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131805472
[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131774832
[(2S)-3-(14-methylhexadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
CID 131775459

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate (CID 131802886) is [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
The InChIKey is VCFBKORWBFKFFH-ZZLFMUNJSA-N. The full InChI is InChI=1S/C45H88O5/c1-4-6-7-8-9-10-11-12-20-24-27-30-33-36-39-45(48)50-43(40-46)41-49-44(47)38-35-32-29-26-23-21-18-16-14-13-15-17-19-22-25-28-31-34-37-42(3)5-2/h42-43,46H,4-41H2,1-3H3/t42?,43-/m0/s1.
What are the key properties of [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate?
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate has a molecular weight of 709.19 g/mol, XLogP of 14.15, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 131802886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).