1-but-2-enoxypropan-2-one

C7H12O2 — CID 57062452

IUPAC1-but-2-enoxypropan-2-one
SMILESCC=CCOCC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-5-9-6-7(2)8/h3-4H,5-6H2,1-2H3
InChIKeyOTIHDTXXWMELTP-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds4

About 1-but-2-enoxypropan-2-one

1-but-2-enoxypropan-2-one (PubChem CID 57062452) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-but-2-enoxypropan-2-one.

Molecular Properties

Compound Name1-but-2-enoxypropan-2-one
PubChem CID57062452
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-but-2-enoxypropan-2-one
SMILESCC=CCOCC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-5-9-6-7(2)8/h3-4H,5-6H2,1-2H3
InChIKeyOTIHDTXXWMELTP-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoxypropan-2-one?
The IUPAC name of 1-but-2-enoxypropan-2-one (CID 57062452) is 1-but-2-enoxypropan-2-one.
What is the SMILES notation for 1-but-2-enoxypropan-2-one?
The canonical SMILES for 1-but-2-enoxypropan-2-one is CC=CCOCC(C)=O.
What is the InChIKey of 1-but-2-enoxypropan-2-one?
The InChIKey is OTIHDTXXWMELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-5-9-6-7(2)8/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-but-2-enoxypropan-2-one?
1-but-2-enoxypropan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoxypropan-2-one is sourced from PubChem (CID 57062452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).