4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one

C8H14O2 — CID 86008414

IUPAC4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
SMILESCC(=O)C=COC(C)(C)C
InChIInChI=1S/C8H14O2/c1-7(9)5-6-10-8(2,3)4/h5-6H,1-4H3
InChIKeyBJXQNFQCSVHKBY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.90
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one

4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one (PubChem CID 86008414) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
PubChem CID86008414
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
SMILESCC(=O)C=COC(C)(C)C
InChIInChI=1S/C8H14O2/c1-7(9)5-6-10-8(2,3)4/h5-6H,1-4H3
InChIKeyBJXQNFQCSVHKBY-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Buten-2-one, 4-methoxy-
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
4-(t-Butoxy)-1,1,1-trifluorobut-3-en-2-one
CID 86181399
(E)-4-ethoxy-1-fluorobut-3-en-2-one
CID 88882778
4-Methoxy-3-buten-2-one
CID 643837
(1E)-1-methoxypent-1-en-3-one
CID 10877086
4-Ethoxybut-3-EN-2-one
CID 12278950
1,6-Diethoxy-1,5-hexadiene-3,4-dione
CID 15212973
(1E,4E)-1,5-diethoxypenta-1,4-dien-3-one
CID 72740830
4-Ethoxy-1-fluorobut-3-en-2-one
CID 153999834
(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one
CID 10975538
(z)-Methoxyvinyl ketone
CID 129667727

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one (CID 86008414) is 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one is CC(=O)C=COC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
The InChIKey is BJXQNFQCSVHKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(9)5-6-10-8(2,3)4/h5-6H,1-4H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one is sourced from PubChem (CID 86008414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).