1-but-3-en-2-yloxypropan-2-one

C7H12O2 — CID 88849350

IUPAC1-but-3-en-2-yloxypropan-2-one
SMILESC=CC(C)OCC(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(3)9-5-6(2)8/h4,7H,1,5H2,2-3H3
InChIKeySFQKXXZRNOEMNY-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds4

About 1-but-3-en-2-yloxypropan-2-one

1-but-3-en-2-yloxypropan-2-one (PubChem CID 88849350) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-but-3-en-2-yloxypropan-2-one.

Molecular Properties

Compound Name1-but-3-en-2-yloxypropan-2-one
PubChem CID88849350
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-but-3-en-2-yloxypropan-2-one
SMILESC=CC(C)OCC(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(3)9-5-6(2)8/h4,7H,1,5H2,2-3H3
InChIKeySFQKXXZRNOEMNY-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yloxypropan-2-one?
The IUPAC name of 1-but-3-en-2-yloxypropan-2-one (CID 88849350) is 1-but-3-en-2-yloxypropan-2-one.
What is the SMILES notation for 1-but-3-en-2-yloxypropan-2-one?
The canonical SMILES for 1-but-3-en-2-yloxypropan-2-one is C=CC(C)OCC(C)=O.
What is the InChIKey of 1-but-3-en-2-yloxypropan-2-one?
The InChIKey is SFQKXXZRNOEMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(3)9-5-6(2)8/h4,7H,1,5H2,2-3H3.
What are the key properties of 1-but-3-en-2-yloxypropan-2-one?
1-but-3-en-2-yloxypropan-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-3-en-2-yloxypropan-2-one is sourced from PubChem (CID 88849350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).