(2-methylidene-3-oxocyclobutyl)methyl acetate

C8H10O3 — CID 22467018

IUPAC(2-methylidene-3-oxocyclobutyl)methyl acetate
SMILESC=C1C(=O)CC1COC(C)=O
InChIInChI=1S/C8H10O3/c1-5-7(3-8(5)10)4-11-6(2)9/h7H,1,3-4H2,2H3
InChIKeyYDKWUAZNPFYMSB-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds2

About (2-methylidene-3-oxocyclobutyl)methyl acetate

(2-methylidene-3-oxocyclobutyl)methyl acetate (PubChem CID 22467018) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (2-methylidene-3-oxocyclobutyl)methyl acetate.

Molecular Properties

Compound Name(2-methylidene-3-oxocyclobutyl)methyl acetate
PubChem CID22467018
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(2-methylidene-3-oxocyclobutyl)methyl acetate
SMILESC=C1C(=O)CC1COC(C)=O
InChIInChI=1S/C8H10O3/c1-5-7(3-8(5)10)4-11-6(2)9/h7H,1,3-4H2,2H3
InChIKeyYDKWUAZNPFYMSB-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
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

(2-oxooxolan-3-yl)methyl acetate
CID 12039852
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate
CID 155882814
(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate
CID 14243117
cyclopropylmethyl acetate
CID 538333
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
CID 167731073
[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
CID 155882877
[(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 98078289
[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 67885029
2-(3-oxocyclobutyl)ethyl acetate
CID 72736668

Frequently Asked Questions

What is the IUPAC name of (2-methylidene-3-oxocyclobutyl)methyl acetate?
The IUPAC name of (2-methylidene-3-oxocyclobutyl)methyl acetate (CID 22467018) is (2-methylidene-3-oxocyclobutyl)methyl acetate.
What is the SMILES notation for (2-methylidene-3-oxocyclobutyl)methyl acetate?
The canonical SMILES for (2-methylidene-3-oxocyclobutyl)methyl acetate is C=C1C(=O)CC1COC(C)=O.
What is the InChIKey of (2-methylidene-3-oxocyclobutyl)methyl acetate?
The InChIKey is YDKWUAZNPFYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-7(3-8(5)10)4-11-6(2)9/h7H,1,3-4H2,2H3.
What are the key properties of (2-methylidene-3-oxocyclobutyl)methyl acetate?
(2-methylidene-3-oxocyclobutyl)methyl acetate has a molecular weight of 154.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-3-oxocyclobutyl)methyl acetate is sourced from PubChem (CID 22467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).