3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one

C10H14O3 — CID 59816951

IUPAC3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one
SMILESC=C(COCC(=C)C(C)=O)C(C)=O
InChIInChI=1S/C10H14O3/c1-7(9(3)11)5-13-6-8(2)10(4)12/h1-2,5-6H2,3-4H3
InChIKeyOCBDAELIZJLYKG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.29
Rot. Bonds6

About 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one

3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one (PubChem CID 59816951) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one
PubChem CID59816951
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one
SMILESC=C(COCC(=C)C(C)=O)C(C)=O
InChIInChI=1S/C10H14O3/c1-7(9(3)11)5-13-6-8(2)10(4)12/h1-2,5-6H2,3-4H3
InChIKeyOCBDAELIZJLYKG-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one?
The IUPAC name of 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one (CID 59816951) is 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one is C=C(COCC(=C)C(C)=O)C(C)=O.
What is the InChIKey of 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one?
The InChIKey is OCBDAELIZJLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(9(3)11)5-13-6-8(2)10(4)12/h1-2,5-6H2,3-4H3.
What are the key properties of 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one?
3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylidene-3-oxobutoxy)methyl]but-3-en-2-one is sourced from PubChem (CID 59816951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).