4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate

C15H30O5 — CID 91125744

IUPAC4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate
SMILESCCOC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)=O
InChIInChI=1S/C11H22O3.C4H8O2/c1-7-13-11(5,6)14-10(3,4)8-9(2)12;1-3-6-4(2)5/h7-8H2,1-6H3;3H2,1-2H3
InChIKeyHJHIQLWCSIEVEA-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.10
Rot. Bonds7

About 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate

4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate (PubChem CID 91125744) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate.

Molecular Properties

Compound Name4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate
PubChem CID91125744
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate
SMILESCCOC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)=O
InChIInChI=1S/C11H22O3.C4H8O2/c1-7-13-11(5,6)14-10(3,4)8-9(2)12;1-3-6-4(2)5/h7-8H2,1-6H3;3H2,1-2H3
InChIKeyHJHIQLWCSIEVEA-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate?
The IUPAC name of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate (CID 91125744) is 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate.
What is the SMILES notation for 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate?
The canonical SMILES for 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate is CCOC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)=O.
What is the InChIKey of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate?
The InChIKey is HJHIQLWCSIEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3.C4H8O2/c1-7-13-11(5,6)14-10(3,4)8-9(2)12;1-3-6-4(2)5/h7-8H2,1-6H3;3H2,1-2H3.
What are the key properties of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate?
4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate has a molecular weight of 290.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate is sourced from PubChem (CID 91125744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).