ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate

C10H14O4 — CID 54363469

IUPACethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(C)C(=O)C1=O
InChIInChI=1S/C10H14O4/c1-4-14-9(13)10(3)5-6(2)7(11)8(10)12/h6H,4-5H2,1-3H3
InChIKeyUOCUUHOGKFBXQZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.73
Rot. Bonds2

About ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate

ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate (PubChem CID 54363469) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
PubChem CID54363469
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(C)C(=O)C1=O
InChIInChI=1S/C10H14O4/c1-4-14-9(13)10(3)5-6(2)7(11)8(10)12/h6H,4-5H2,1-3H3
InChIKeyUOCUUHOGKFBXQZ-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 98541699
ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
CID 131722424
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 20603009
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate (CID 54363469) is ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate is CCOC(=O)C1(C)CC(C)C(=O)C1=O.
What is the InChIKey of ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate?
The InChIKey is UOCUUHOGKFBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-14-9(13)10(3)5-6(2)7(11)8(10)12/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate?
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate is sourced from PubChem (CID 54363469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).