but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane

C10H18O3 — CID 91401070

IUPACbut-3-en-2-one;3-(methoxymethyl)-3-methyloxetane
SMILESC=CC(C)=O.COCC1(C)COC1
InChIInChI=1S/C6H12O2.C4H6O/c1-6(3-7-2)4-8-5-6;1-3-4(2)5/h3-5H2,1-2H3;3H,1H2,2H3
InChIKeyFRCHDTSCDZAZAY-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.43
Rot. Bonds3

About but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane

but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane (PubChem CID 91401070) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane.

Molecular Properties

Compound Namebut-3-en-2-one;3-(methoxymethyl)-3-methyloxetane
PubChem CID91401070
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namebut-3-en-2-one;3-(methoxymethyl)-3-methyloxetane
SMILESC=CC(C)=O.COCC1(C)COC1
InChIInChI=1S/C6H12O2.C4H6O/c1-6(3-7-2)4-8-5-6;1-3-4(2)5/h3-5H2,1-2H3;3H,1H2,2H3
InChIKeyFRCHDTSCDZAZAY-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one
CID 57724954
4-(2,2-Dimethylpropoxy)but-3-en-2-one
CID 91333795
1,3-Dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one
CID 161016512

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane?
The IUPAC name of but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane (CID 91401070) is but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane.
What is the SMILES notation for but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane?
The canonical SMILES for but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane is C=CC(C)=O.COCC1(C)COC1.
What is the InChIKey of but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane?
The InChIKey is FRCHDTSCDZAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H6O/c1-6(3-7-2)4-8-5-6;1-3-4(2)5/h3-5H2,1-2H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane?
but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane has a molecular weight of 186.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;3-(methoxymethyl)-3-methyloxetane is sourced from PubChem (CID 91401070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).