[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate

C14H24O6 — CID 158728455

IUPAC[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate
SMILESCC(=O)OC(OC(C)C)(OC(C)C)C(C(C)=O)C(C)=O
InChIInChI=1S/C14H24O6/c1-8(2)18-14(19-9(3)4,20-12(7)17)13(10(5)15)11(6)16/h8-9,13H,1-7H3
InChIKeyRLFWWWOGUOTHBK-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds8

About [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate

[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate (PubChem CID 158728455) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate.

Molecular Properties

Compound Name[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate
PubChem CID158728455
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate
SMILESCC(=O)OC(OC(C)C)(OC(C)C)C(C(C)=O)C(C)=O
InChIInChI=1S/C14H24O6/c1-8(2)18-14(19-9(3)4,20-12(7)17)13(10(5)15)11(6)16/h8-9,13H,1-7H3
InChIKeyRLFWWWOGUOTHBK-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate?
The IUPAC name of [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate (CID 158728455) is [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate.
What is the SMILES notation for [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate?
The canonical SMILES for [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate is CC(=O)OC(OC(C)C)(OC(C)C)C(C(C)=O)C(C)=O.
What is the InChIKey of [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate?
The InChIKey is RLFWWWOGUOTHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-8(2)18-14(19-9(3)4,20-12(7)17)13(10(5)15)11(6)16/h8-9,13H,1-7H3.
What are the key properties of [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate?
[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate has a molecular weight of 288.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate is sourced from PubChem (CID 158728455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).