[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate

C41H80O5 — CID 134775339

IUPAC[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-27-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChIKeyWCWYQXYPLIHHGG-KDXMTYKHSA-N
MW653.09 g/mol
LogP12.74
Rot. Bonds38

About [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate

[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate (PubChem CID 134775339) has the molecular formula C41H80O5 and a molecular weight of 653.09 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate
PubChem CID134775339
Molecular FormulaC41H80O5
Molecular Weight653.09 g/mol
Exact Mass652.60
IUPAC Name[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-27-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChIKeyWCWYQXYPLIHHGG-KDXMTYKHSA-N
XLogP12.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 512.74
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
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate (CID 134775339) is [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate?
The InChIKey is WCWYQXYPLIHHGG-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-27-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate?
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate has a molecular weight of 653.09 g/mol, XLogP of 12.74, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate is sourced from PubChem (CID 134775339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).