(3-ethenylidene-4-methyl-2-oxohexyl) acetate

C11H16O3 — CID 25185941

IUPAC(3-ethenylidene-4-methyl-2-oxohexyl) acetate
SMILESC=C=C(C(=O)COC(C)=O)C(C)CC
InChIInChI=1S/C11H16O3/c1-5-8(3)10(6-2)11(13)7-14-9(4)12/h8H,2,5,7H2,1,3-4H3
InChIKeyVFACJDVWDZQAHN-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds5

About (3-ethenylidene-4-methyl-2-oxohexyl) acetate

(3-ethenylidene-4-methyl-2-oxohexyl) acetate (PubChem CID 25185941) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3-ethenylidene-4-methyl-2-oxohexyl) acetate.

Molecular Properties

Compound Name(3-ethenylidene-4-methyl-2-oxohexyl) acetate
PubChem CID25185941
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3-ethenylidene-4-methyl-2-oxohexyl) acetate
SMILESC=C=C(C(=O)COC(C)=O)C(C)CC
InChIInChI=1S/C11H16O3/c1-5-8(3)10(6-2)11(13)7-14-9(4)12/h8H,2,5,7H2,1,3-4H3
InChIKeyVFACJDVWDZQAHN-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
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

(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
bis(butan-2-ol);ethyl acetate
CID 139558654
ethyl acetate;bis(propan-2-ol)
CID 87186921
2-methylbutyl acetate
CID 90958828
(3-amino-2-oxopropyl) acetate
CID 22165502
ethyl acetate;propan-2-ol;hydrate
CID 22041847
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
CID 134992764
bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
CID 158036087
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
acetic acid;butan-2-ol;ethyl acetate
CID 174593363
methane;2-methylbutyl acetate
CID 160631044

Frequently Asked Questions

What is the IUPAC name of (3-ethenylidene-4-methyl-2-oxohexyl) acetate?
The IUPAC name of (3-ethenylidene-4-methyl-2-oxohexyl) acetate (CID 25185941) is (3-ethenylidene-4-methyl-2-oxohexyl) acetate.
What is the SMILES notation for (3-ethenylidene-4-methyl-2-oxohexyl) acetate?
The canonical SMILES for (3-ethenylidene-4-methyl-2-oxohexyl) acetate is C=C=C(C(=O)COC(C)=O)C(C)CC.
What is the InChIKey of (3-ethenylidene-4-methyl-2-oxohexyl) acetate?
The InChIKey is VFACJDVWDZQAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-8(3)10(6-2)11(13)7-14-9(4)12/h8H,2,5,7H2,1,3-4H3.
What are the key properties of (3-ethenylidene-4-methyl-2-oxohexyl) acetate?
(3-ethenylidene-4-methyl-2-oxohexyl) acetate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylidene-4-methyl-2-oxohexyl) acetate is sourced from PubChem (CID 25185941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).