dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate

C12H18O5 — CID 10399470

IUPACdimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC(=O)CC1(C)C
InChIInChI=1S/C12H18O5/c1-12(2)6-7(13)5-8(12)9(10(14)16-3)11(15)17-4/h8-9H,5-6H2,1-4H3
InChIKeyZIQLHIHDHLNNMI-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.95
Rot. Bonds3

About dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate

dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate (PubChem CID 10399470) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate
PubChem CID10399470
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC(=O)CC1(C)C
InChIInChI=1S/C12H18O5/c1-12(2)6-7(13)5-8(12)9(10(14)16-3)11(15)17-4/h8-9H,5-6H2,1-4H3
InChIKeyZIQLHIHDHLNNMI-UHFFFAOYSA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate?
The IUPAC name of dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate (CID 10399470) is dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate is COC(=O)C(C(=O)OC)C1CC(=O)CC1(C)C.
What is the InChIKey of dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate?
The InChIKey is ZIQLHIHDHLNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2)6-7(13)5-8(12)9(10(14)16-3)11(15)17-4/h8-9H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate?
dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-dimethyl-4-oxocyclopentyl)propanedioate is sourced from PubChem (CID 10399470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).