ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate

C12H20O3 — CID 71323646

IUPACethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCC(C)(C)CCC1=O
InChIInChI=1S/C12H20O3/c1-4-15-11(14)9-5-7-12(2,3)8-6-10(9)13/h9H,4-8H2,1-3H3
InChIKeyZIINFZGNQPAVTH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds2

About ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate

ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate (PubChem CID 71323646) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
PubChem CID71323646
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCC(C)(C)CCC1=O
InChIInChI=1S/C12H20O3/c1-4-15-11(14)9-5-7-12(2,3)8-6-10(9)13/h9H,4-8H2,1-3H3
InChIKeyZIINFZGNQPAVTH-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
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

ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
CID 170096989
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
CID 132565709
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate (CID 71323646) is ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1CCC(C)(C)CCC1=O.
What is the InChIKey of ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate?
The InChIKey is ZIINFZGNQPAVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-11(14)9-5-7-12(2,3)8-6-10(9)13/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate?
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 71323646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).