[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate

C45H88O5 — CID 53478055

IUPAC[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1
InChIKeyVUCBBMHKAJGVCH-QLKFWGTOSA-N
MW709.19 g/mol
LogP14.30
Rot. Bonds42

About [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate

[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate (PubChem CID 53478055) has the molecular formula C45H88O5 and a molecular weight of 709.19 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
PubChem CID53478055
Molecular FormulaC45H88O5
Molecular Weight709.19 g/mol
Exact Mass708.66
IUPAC Name[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1
InChIKeyVUCBBMHKAJGVCH-QLKFWGTOSA-N
XLogP14.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.19
LogP ≤ 514.30
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)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate (CID 53478055) is [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate?
The InChIKey is VUCBBMHKAJGVCH-QLKFWGTOSA-N. The full InChI is InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate?
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate has a molecular weight of 709.19 g/mol, XLogP of 14.30, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 53478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).