(3-methylidene-4-oxopentan-2-yl) acetate

C8H12O3 — CID 10558847

IUPAC(3-methylidene-4-oxopentan-2-yl) acetate
SMILESC=C(C(C)=O)C(C)OC(C)=O
InChIInChI=1S/C8H12O3/c1-5(6(2)9)7(3)11-8(4)10/h7H,1H2,2-4H3
InChIKeyXFOFCUSFWRHFCI-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds3

About (3-methylidene-4-oxopentan-2-yl) acetate

(3-methylidene-4-oxopentan-2-yl) acetate (PubChem CID 10558847) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3-methylidene-4-oxopentan-2-yl) acetate.

Molecular Properties

Compound Name(3-methylidene-4-oxopentan-2-yl) acetate
PubChem CID10558847
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3-methylidene-4-oxopentan-2-yl) acetate
SMILESC=C(C(C)=O)C(C)OC(C)=O
InChIInChI=1S/C8H12O3/c1-5(6(2)9)7(3)11-8(4)10/h7H,1H2,2-4H3
InChIKeyXFOFCUSFWRHFCI-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
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-methylidene-4-oxopentan-2-yl) acetate?
The IUPAC name of (3-methylidene-4-oxopentan-2-yl) acetate (CID 10558847) is (3-methylidene-4-oxopentan-2-yl) acetate.
What is the SMILES notation for (3-methylidene-4-oxopentan-2-yl) acetate?
The canonical SMILES for (3-methylidene-4-oxopentan-2-yl) acetate is C=C(C(C)=O)C(C)OC(C)=O.
What is the InChIKey of (3-methylidene-4-oxopentan-2-yl) acetate?
The InChIKey is XFOFCUSFWRHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(6(2)9)7(3)11-8(4)10/h7H,1H2,2-4H3.
What are the key properties of (3-methylidene-4-oxopentan-2-yl) acetate?
(3-methylidene-4-oxopentan-2-yl) acetate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidene-4-oxopentan-2-yl) acetate is sourced from PubChem (CID 10558847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).