1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate

C23H42O6S — CID 10388890

IUPAC1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C23H42O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-30-19-23(26)29-22(17-27-20(2)24)18-28-21(3)25/h22H,4-19H2,1-3H3
InChIKeyLEIFNWNTKGCXSL-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.46
Rot. Bonds20

About 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate

1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate (PubChem CID 10388890) has the molecular formula C23H42O6S and a molecular weight of 446.65 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate
PubChem CID10388890
Molecular FormulaC23H42O6S
Molecular Weight446.65 g/mol
Exact Mass446.27
IUPAC Name1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C23H42O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-30-19-23(26)29-22(17-27-20(2)24)18-28-21(3)25/h22H,4-19H2,1-3H3
InChIKeyLEIFNWNTKGCXSL-UHFFFAOYSA-N
XLogP5.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate?
The IUPAC name of 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate (CID 10388890) is 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate?
The canonical SMILES for 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate is CCCCCCCCCCCCCCSCC(=O)OC(COC(C)=O)COC(C)=O.
What is the InChIKey of 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate?
The InChIKey is LEIFNWNTKGCXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-30-19-23(26)29-22(17-27-20(2)24)18-28-21(3)25/h22H,4-19H2,1-3H3.
What are the key properties of 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate?
1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate has a molecular weight of 446.65 g/mol, XLogP of 5.46, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate is sourced from PubChem (CID 10388890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).