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

C9H14O2 — CID 139972756

IUPAC1-(3-ethyloxetan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(CC)COC1
InChIInChI=1S/C9H14O2/c1-3-8(10)5-9(4-2)6-11-7-9/h3H,1,4-7H2,2H3
InChIKeyREQMNKXFTWRHKM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds4

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

1-(3-ethyloxetan-3-yl)but-3-en-2-one (PubChem CID 139972756) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(3-ethyloxetan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-ethyloxetan-3-yl)but-3-en-2-one
PubChem CID139972756
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(3-ethyloxetan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(CC)COC1
InChIInChI=1S/C9H14O2/c1-3-8(10)5-9(4-2)6-11-7-9/h3H,1,4-7H2,2H3
InChIKeyREQMNKXFTWRHKM-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(3-ethyloxetan-3-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Ethyl-2-methyl-4-oxohex-5-enyl) formate
CID 58206446
1-(3-Ethyloxetan-3-yl)-3-methylbut-3-en-2-one
CID 67955321
5-(3-Butyloxetan-3-yl)pent-1-en-3-one
CID 89956658
2-Oxaspiro[3.5]non-7-en-6-one
CID 134231206
1-(3-Methyloxetan-3-yl)pent-4-en-2-one
CID 139972753
1-(3-Methyloxetan-3-yl)but-3-en-2-one
CID 139972754
1-(3-Ethyloxetan-3-yl)pent-4-en-2-one
CID 139972764
3-Methyl-1-(3-methyloxetan-3-yl)but-3-en-2-one
CID 140256173
1-(3-Ethyloxetan-3-yl)prop-2-en-1-one
CID 165784488

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloxetan-3-yl)but-3-en-2-one?
The IUPAC name of 1-(3-ethyloxetan-3-yl)but-3-en-2-one (CID 139972756) is 1-(3-ethyloxetan-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-(3-ethyloxetan-3-yl)but-3-en-2-one?
The canonical SMILES for 1-(3-ethyloxetan-3-yl)but-3-en-2-one is C=CC(=O)CC1(CC)COC1.
What is the InChIKey of 1-(3-ethyloxetan-3-yl)but-3-en-2-one?
The InChIKey is REQMNKXFTWRHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8(10)5-9(4-2)6-11-7-9/h3H,1,4-7H2,2H3.
What are the key properties of 1-(3-ethyloxetan-3-yl)but-3-en-2-one?
1-(3-ethyloxetan-3-yl)but-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyloxetan-3-yl)but-3-en-2-one is sourced from PubChem (CID 139972756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).