1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one

C15H28O5 — CID 158576596

IUPAC1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C.CC(=O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C9H16O4.C6H12O/c1-6(10)12-7(2)13-8(11)9(3,4)5;1-5(7)6(2,3)4/h7H,1-5H3;1-4H3
InChIKeyHSSSOOYMSKFLAU-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.11
Rot. Bonds2

About 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one

1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one (PubChem CID 158576596) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
PubChem CID158576596
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C.CC(=O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C9H16O4.C6H12O/c1-6(10)12-7(2)13-8(11)9(3,4)5;1-5(7)6(2,3)4/h7H,1-5H3;1-4H3
InChIKeyHSSSOOYMSKFLAU-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
CID 25155293
(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate
CID 10657947
1-silyloxyethyl acetate
CID 174935938
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one?
The IUPAC name of 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one (CID 158576596) is 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one?
The canonical SMILES for 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C.CC(=O)OC(C)OC(=O)C(C)(C)C.
What is the InChIKey of 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one?
The InChIKey is HSSSOOYMSKFLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C6H12O/c1-6(10)12-7(2)13-8(11)9(3,4)5;1-5(7)6(2,3)4/h7H,1-5H3;1-4H3.
What are the key properties of 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one?
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one has a molecular weight of 288.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one is sourced from PubChem (CID 158576596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).