[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate

C49H96O5 — CID 134719805

IUPAC[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h47,50H,3-46H2,1-2H3/t47-/m0/s1
InChIKeyAWRSKXARUQVGDR-MFERNQICSA-N
MW765.30 g/mol
LogP15.86
Rot. Bonds46

About [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate

[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate (PubChem CID 134719805) has the molecular formula C49H96O5 and a molecular weight of 765.30 g/mol. Its IUPAC name is [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate.

Molecular Properties

Compound Name[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
PubChem CID134719805
Molecular FormulaC49H96O5
Molecular Weight765.30 g/mol
Exact Mass764.73
IUPAC Name[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h47,50H,3-46H2,1-2H3/t47-/m0/s1
InChIKeyAWRSKXARUQVGDR-MFERNQICSA-N
XLogP15.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.30
LogP ≤ 515.86
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

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate?
The IUPAC name of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate (CID 134719805) is [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate.
What is the SMILES notation for [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate?
The canonical SMILES for [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate?
The InChIKey is AWRSKXARUQVGDR-MFERNQICSA-N. The full InChI is InChI=1S/C49H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h47,50H,3-46H2,1-2H3/t47-/m0/s1.
What are the key properties of [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate?
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate has a molecular weight of 765.30 g/mol, XLogP of 15.86, 46 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate is sourced from PubChem (CID 134719805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).