[(2S)-2,3-diacetyloxypropyl] octadecanoate

C25H46O6 — CID 97041702

IUPAC[(2S)-2,3-diacetyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3/t24-/m0/s1
InChIKeyWSYNAKWAAXYNMW-DEOSSOPVSA-N
MW442.64 g/mol
LogP6.29
Rot. Bonds21

About [(2S)-2,3-diacetyloxypropyl] octadecanoate

[(2S)-2,3-diacetyloxypropyl] octadecanoate (PubChem CID 97041702) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is [(2S)-2,3-diacetyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2,3-diacetyloxypropyl] octadecanoate
PubChem CID97041702
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name[(2S)-2,3-diacetyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3/t24-/m0/s1
InChIKeyWSYNAKWAAXYNMW-DEOSSOPVSA-N
XLogP6.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.29
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

[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
(2-acetyloxy-3-sulfanylpropyl) octadecanoate
CID 10982623
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817339
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) pentatriacontanoate
CID 165297758
(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate
CID 131754970
(3-heptadecanoyloxy-2-octacosanoyloxypropyl) octacosanoate
CID 165213854
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131771074
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-diacetyloxypropyl] octadecanoate?
The IUPAC name of [(2S)-2,3-diacetyloxypropyl] octadecanoate (CID 97041702) is [(2S)-2,3-diacetyloxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-2,3-diacetyloxypropyl] octadecanoate?
The canonical SMILES for [(2S)-2,3-diacetyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-2,3-diacetyloxypropyl] octadecanoate?
The InChIKey is WSYNAKWAAXYNMW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3/t24-/m0/s1.
What are the key properties of [(2S)-2,3-diacetyloxypropyl] octadecanoate?
[(2S)-2,3-diacetyloxypropyl] octadecanoate has a molecular weight of 442.64 g/mol, XLogP of 6.29, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-diacetyloxypropyl] octadecanoate is sourced from PubChem (CID 97041702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).