3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one

C9H16O2 — CID 58408007

IUPAC3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one
SMILESC=C(COC(C)(C)C)C(C)=O
InChIInChI=1S/C9H16O2/c1-7(8(2)10)6-11-9(3,4)5/h1,6H2,2-5H3
InChIKeyXYHHNCAUZUFYPX-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one

3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one (PubChem CID 58408007) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one
PubChem CID58408007
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one
SMILESC=C(COC(C)(C)C)C(C)=O
InChIInChI=1S/C9H16O2/c1-7(8(2)10)6-11-9(3,4)5/h1,6H2,2-5H3
InChIKeyXYHHNCAUZUFYPX-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one (CID 58408007) is 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one is C=C(COC(C)(C)C)C(C)=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one?
The InChIKey is XYHHNCAUZUFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(8(2)10)6-11-9(3,4)5/h1,6H2,2-5H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one?
3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxymethyl]but-3-en-2-one is sourced from PubChem (CID 58408007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).