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

C10H16O3 — CID 67339971

IUPACethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCC1(C)C
InChIInChI=1S/C10H16O3/c1-4-13-9(12)8-7(11)5-6-10(8,2)3/h8H,4-6H2,1-3H3
InChIKeyCDOYMQTVAXPCPY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

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

ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate (PubChem CID 67339971) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
PubChem CID67339971
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCC1(C)C
InChIInChI=1S/C10H16O3/c1-4-13-9(12)8-7(11)5-6-10(8,2)3/h8H,4-6H2,1-3H3
InChIKeyCDOYMQTVAXPCPY-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate (CID 67339971) is ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate is CCOC(=O)C1C(=O)CCC1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is CDOYMQTVAXPCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-13-9(12)8-7(11)5-6-10(8,2)3/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 67339971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).