benzene;ethyl 3-oxobutanoate

C12H16O3 — CID 142838221

IUPACbenzene;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.c1ccccc1
InChIInChI=1S/C6H10O3.C6H6/c1-3-9-6(8)4-5(2)7;1-2-4-6-5-3-1/h3-4H2,1-2H3;1-6H
InChIKeyIWUKSDBZNPMHPC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.22
Rot. Bonds3

About benzene;ethyl 3-oxobutanoate

benzene;ethyl 3-oxobutanoate (PubChem CID 142838221) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is benzene;ethyl 3-oxobutanoate.

Molecular Properties

Compound Namebenzene;ethyl 3-oxobutanoate
PubChem CID142838221
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namebenzene;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.c1ccccc1
InChIInChI=1S/C6H10O3.C6H6/c1-3-9-6(8)4-5(2)7;1-2-4-6-5-3-1/h3-4H2,1-2H3;1-6H
InChIKeyIWUKSDBZNPMHPC-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
CID 87233794
CID 87233794
ethyl 3-oxobutanoate;nitrous acid
CID 174806724
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175

Frequently Asked Questions

What is the IUPAC name of benzene;ethyl 3-oxobutanoate?
The IUPAC name of benzene;ethyl 3-oxobutanoate (CID 142838221) is benzene;ethyl 3-oxobutanoate.
What is the SMILES notation for benzene;ethyl 3-oxobutanoate?
The canonical SMILES for benzene;ethyl 3-oxobutanoate is CCOC(=O)CC(C)=O.c1ccccc1.
What is the InChIKey of benzene;ethyl 3-oxobutanoate?
The InChIKey is IWUKSDBZNPMHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H6/c1-3-9-6(8)4-5(2)7;1-2-4-6-5-3-1/h3-4H2,1-2H3;1-6H.
What are the key properties of benzene;ethyl 3-oxobutanoate?
benzene;ethyl 3-oxobutanoate has a molecular weight of 208.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl 3-oxobutanoate is sourced from PubChem (CID 142838221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).