2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate

C23H38O10 — CID 141014984

IUPAC2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate
SMILESCCCC(=O)OCC(COC(=O)CC)(C(=O)OCOC(=O)C(C)(C)C)C(CC)COC(C)=O
InChIInChI=1S/C23H38O10/c1-8-11-19(26)31-14-23(13-30-18(25)10-3,17(9-2)12-29-16(4)24)21(28)33-15-32-20(27)22(5,6)7/h17H,8-15H2,1-7H3
InChIKeyJUAFEJUBEXMYSZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.95
Rot. Bonds14

About 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate

2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate (PubChem CID 141014984) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate
PubChem CID141014984
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate
SMILESCCCC(=O)OCC(COC(=O)CC)(C(=O)OCOC(=O)C(C)(C)C)C(CC)COC(C)=O
InChIInChI=1S/C23H38O10/c1-8-11-19(26)31-14-23(13-30-18(25)10-3,17(9-2)12-29-16(4)24)21(28)33-15-32-20(27)22(5,6)7/h17H,8-15H2,1-7H3
InChIKeyJUAFEJUBEXMYSZ-UHFFFAOYSA-N
XLogP2.95
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate (CID 141014984) is 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate is CCCC(=O)OCC(COC(=O)CC)(C(=O)OCOC(=O)C(C)(C)C)C(CC)COC(C)=O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate?
The InChIKey is JUAFEJUBEXMYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O10/c1-8-11-19(26)31-14-23(13-30-18(25)10-3,17(9-2)12-29-16(4)24)21(28)33-15-32-20(27)22(5,6)7/h17H,8-15H2,1-7H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate?
2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate has a molecular weight of 474.55 g/mol, XLogP of 2.95, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 3-(acetyloxymethyl)-2-(butanoyloxymethyl)-2-(propanoyloxymethyl)pentanoate is sourced from PubChem (CID 141014984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).