1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one

C12H20O3 — CID 58441298

IUPAC1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)COCC(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-10(13)7-15-8-11(14)12(3,4)5/h6H,7-8H2,1-5H3
InChIKeyUXXUFYZBWONYTA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.15
Rot. Bonds5

About 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one

1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one (PubChem CID 58441298) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one
PubChem CID58441298
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)COCC(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-10(13)7-15-8-11(14)12(3,4)5/h6H,7-8H2,1-5H3
InChIKeyUXXUFYZBWONYTA-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one (CID 58441298) is 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one is CC(C)=CC(=O)COCC(=O)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one?
The InChIKey is UXXUFYZBWONYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)6-10(13)7-15-8-11(14)12(3,4)5/h6H,7-8H2,1-5H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one?
1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutoxy)-4-methylpent-3-en-2-one is sourced from PubChem (CID 58441298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).