ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one

C16H32O4 — CID 157281866

IUPACethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
SMILESC.CC(=O)CC(C)C.CCOC(=O)CC(=O)CC(C)C
InChIInChI=1S/C9H16O3.C6H12O.CH4/c1-4-12-9(11)6-8(10)5-7(2)3;1-5(2)4-6(3)7;/h7H,4-6H2,1-3H3;5H,4H2,1-3H3;1H4
InChIKeyAZTJBNJEGNCBHM-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.81
Rot. Bonds7

About ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one

ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one (PubChem CID 157281866) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one.

Molecular Properties

Compound Nameethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
PubChem CID157281866
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Nameethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
SMILESC.CC(=O)CC(C)C.CCOC(=O)CC(=O)CC(C)C
InChIInChI=1S/C9H16O3.C6H12O.CH4/c1-4-12-9(11)6-8(10)5-7(2)3;1-5(2)4-6(3)7;/h7H,4-6H2,1-3H3;5H,4H2,1-3H3;1H4
InChIKeyAZTJBNJEGNCBHM-UHFFFAOYSA-N
XLogP3.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methylpentan-2-one;propane
CID 22138072
ethyl 5-methoxy-3-oxohexanoate
CID 58193892
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
cobalt;ethyl 3-oxobutanoate
CID 87182205
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
Tris(ethylacetoacetato)aluminium
CID 6333145

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one?
The IUPAC name of ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one (CID 157281866) is ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one.
What is the SMILES notation for ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one?
The canonical SMILES for ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one is C.CC(=O)CC(C)C.CCOC(=O)CC(=O)CC(C)C.
What is the InChIKey of ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one?
The InChIKey is AZTJBNJEGNCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C6H12O.CH4/c1-4-12-9(11)6-8(10)5-7(2)3;1-5(2)4-6(3)7;/h7H,4-6H2,1-3H3;5H,4H2,1-3H3;1H4.
What are the key properties of ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one?
ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one has a molecular weight of 288.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one is sourced from PubChem (CID 157281866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).