1-(oxetan-3-yl)but-3-en-2-one

C7H10O2 — CID 139972749

IUPAC1-(oxetan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1COC1
InChIInChI=1S/C7H10O2/c1-2-7(8)3-6-4-9-5-6/h2,6H,1,3-5H2
InChIKeyPAPZBJXAEGAFDX-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.78
Rot. Bonds3

About 1-(oxetan-3-yl)but-3-en-2-one

1-(oxetan-3-yl)but-3-en-2-one (PubChem CID 139972749) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is 1-(oxetan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(oxetan-3-yl)but-3-en-2-one
PubChem CID139972749
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name1-(oxetan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1COC1
InChIInChI=1S/C7H10O2/c1-2-7(8)3-6-4-9-5-6/h2,6H,1,3-5H2
InChIKeyPAPZBJXAEGAFDX-UHFFFAOYSA-N
XLogP0.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.78
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-(3-Methyloxetan-3-yl)but-3-en-2-one
CID 139972754
1-(Oxetan-3-yl)pent-4-en-2-one
CID 139972766
5-Methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
CID 159589816
6-Methoxy-4-methylhex-1-en-3-one
CID 103453681
6-Methoxy-5-methylhex-1-en-3-one
CID 105110970

Frequently Asked Questions

What is the IUPAC name of 1-(oxetan-3-yl)but-3-en-2-one?
The IUPAC name of 1-(oxetan-3-yl)but-3-en-2-one (CID 139972749) is 1-(oxetan-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-(oxetan-3-yl)but-3-en-2-one?
The canonical SMILES for 1-(oxetan-3-yl)but-3-en-2-one is C=CC(=O)CC1COC1.
What is the InChIKey of 1-(oxetan-3-yl)but-3-en-2-one?
The InChIKey is PAPZBJXAEGAFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-7(8)3-6-4-9-5-6/h2,6H,1,3-5H2.
What are the key properties of 1-(oxetan-3-yl)but-3-en-2-one?
1-(oxetan-3-yl)but-3-en-2-one has a molecular weight of 126.16 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxetan-3-yl)but-3-en-2-one is sourced from PubChem (CID 139972749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).