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

C9H14O3 — CID 174680143

IUPAC1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)C(O)C1(CC)COC1
InChIInChI=1S/C9H14O3/c1-3-7(10)8(11)9(4-2)5-12-6-9/h3,8,11H,1,4-6H2,2H3
InChIKeyDOUCQCDIWZRWGH-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.53
Rot. Bonds4

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

1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one (PubChem CID 174680143) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one
PubChem CID174680143
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)C(O)C1(CC)COC1
InChIInChI=1S/C9H14O3/c1-3-7(10)8(11)9(4-2)5-12-6-9/h3,8,11H,1,4-6H2,2H3
InChIKeyDOUCQCDIWZRWGH-UHFFFAOYSA-N
XLogP0.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one?
The IUPAC name of 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one (CID 174680143) is 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one.
What is the SMILES notation for 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one?
The canonical SMILES for 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one is C=CC(=O)C(O)C1(CC)COC1.
What is the InChIKey of 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one?
The InChIKey is DOUCQCDIWZRWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-7(10)8(11)9(4-2)5-12-6-9/h3,8,11H,1,4-6H2,2H3.
What are the key properties of 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one?
1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 174680143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).