1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate

C13H22O6 — CID 122660932

IUPAC1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
SMILESCC(=O)OCC(COC(C)=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C13H22O6/c1-9(14)17-7-11(8-18-10(2)15)19-12(16)6-13(3,4)5/h11H,6-8H2,1-5H3
InChIKeyUYDQIMXXZSQEJF-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.46
Rot. Bonds6

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

1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate (PubChem CID 122660932) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
PubChem CID122660932
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
SMILESCC(=O)OCC(COC(C)=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C13H22O6/c1-9(14)17-7-11(8-18-10(2)15)19-12(16)6-13(3,4)5/h11H,6-8H2,1-5H3
InChIKeyUYDQIMXXZSQEJF-UHFFFAOYSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate
CID 163924122
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
CID 15564984
1-iodoethyl 3,3-dimethylbutanoate
CID 18929064
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate
CID 174184568
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285

Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate?
The IUPAC name of 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate (CID 122660932) is 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate?
The canonical SMILES for 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate is CC(=O)OCC(COC(C)=O)OC(=O)CC(C)(C)C.
What is the InChIKey of 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate?
The InChIKey is UYDQIMXXZSQEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-9(14)17-7-11(8-18-10(2)15)19-12(16)6-13(3,4)5/h11H,6-8H2,1-5H3.
What are the key properties of 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate?
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate has a molecular weight of 274.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate is sourced from PubChem (CID 122660932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).