ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide

C14H25NO5 — CID 146318641

IUPACethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide
SMILESCCC(CC)C(=O)CC(N)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C8H15NO2.C6H10O3/c1-3-6(4-2)7(10)5-8(9)11;1-3-9-6(8)4-5(2)7/h6H,3-5H2,1-2H3,(H2,9,11);3-4H2,1-2H3
InChIKeyXBUSPKUYAKZZGD-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds8

About ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide

ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide (PubChem CID 146318641) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide
PubChem CID146318641
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nameethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide
SMILESCCC(CC)C(=O)CC(N)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C8H15NO2.C6H10O3/c1-3-6(4-2)7(10)5-8(9)11;1-3-9-6(8)4-5(2)7/h6H,3-5H2,1-2H3,(H2,9,11);3-4H2,1-2H3
InChIKeyXBUSPKUYAKZZGD-UHFFFAOYSA-N
XLogP1.40
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
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ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
benzene;ethyl 3-oxobutanoate
CID 142838221
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide?
The IUPAC name of ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide (CID 146318641) is ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide.
What is the SMILES notation for ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide?
The canonical SMILES for ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide is CCC(CC)C(=O)CC(N)=O.CCOC(=O)CC(C)=O.
What is the InChIKey of ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide?
The InChIKey is XBUSPKUYAKZZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C6H10O3/c1-3-6(4-2)7(10)5-8(9)11;1-3-9-6(8)4-5(2)7/h6H,3-5H2,1-2H3,(H2,9,11);3-4H2,1-2H3.
What are the key properties of ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide?
ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide has a molecular weight of 287.36 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;4-ethyl-3-oxohexanamide is sourced from PubChem (CID 146318641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).