1-(2,2-dimethylpropoxy)but-3-en-2-one

C9H16O2 — CID 20617606

IUPAC1-(2,2-dimethylpropoxy)but-3-en-2-one
SMILESC=CC(=O)COCC(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-8(10)6-11-7-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyYHEVZGLESVFEJN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds4

About 1-(2,2-dimethylpropoxy)but-3-en-2-one

1-(2,2-dimethylpropoxy)but-3-en-2-one (PubChem CID 20617606) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)but-3-en-2-one
PubChem CID20617606
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-(2,2-dimethylpropoxy)but-3-en-2-one
SMILESC=CC(=O)COCC(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-8(10)6-11-7-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyYHEVZGLESVFEJN-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-3-buten-2-one
CID 5314562
Ethoxybutenone
CID 10931402
1-(1-Fluoroethoxy)but-3-en-2-one
CID 57676253
2-Oxobut-3-enyl 2,2-dimethylpropanoate
CID 46915322
1-Butoxybut-3-en-2-one
CID 15942424
1-Butan-2-yloxybut-3-en-2-one
CID 21020566
1-[2,2-Bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
CID 22944779
1-[2-Methyl-3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
CID 57789504
1-(2,2-Dimethylbutoxy)but-3-en-2-one
CID 58587365
1-Prop-1-en-2-yloxybut-3-en-2-one
CID 58661442
1-Methoxy-4-tributylstannylbut-3-en-2-one
CID 58895892
1-[3-(2-Oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one
CID 58975889

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)but-3-en-2-one?
The IUPAC name of 1-(2,2-dimethylpropoxy)but-3-en-2-one (CID 20617606) is 1-(2,2-dimethylpropoxy)but-3-en-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)but-3-en-2-one?
The canonical SMILES for 1-(2,2-dimethylpropoxy)but-3-en-2-one is C=CC(=O)COCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropoxy)but-3-en-2-one?
The InChIKey is YHEVZGLESVFEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(10)6-11-7-9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 1-(2,2-dimethylpropoxy)but-3-en-2-one?
1-(2,2-dimethylpropoxy)but-3-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)but-3-en-2-one is sourced from PubChem (CID 20617606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).