diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate

C13H22O4 — CID 135041560

IUPACdiethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC1(C)C
InChIInChI=1S/C13H22O4/c1-5-16-10(14)13(11(15)17-6-2)9-7-8-12(13,3)4/h5-9H2,1-4H3
InChIKeyJQVYHKHYMFHCDN-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate

diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate (PubChem CID 135041560) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
PubChem CID135041560
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC1(C)C
InChIInChI=1S/C13H22O4/c1-5-16-10(14)13(11(15)17-6-2)9-7-8-12(13,3)4/h5-9H2,1-4H3
InChIKeyJQVYHKHYMFHCDN-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
CID 71406242
ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 83047841
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-(cyclopropylamino)-2,2-dimethylcyclohexane-1-carboxylate
CID 79847585
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate (CID 135041560) is diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCC1(C)C.
What is the InChIKey of diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is JQVYHKHYMFHCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-16-10(14)13(11(15)17-6-2)9-7-8-12(13,3)4/h5-9H2,1-4H3.
What are the key properties of diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate?
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135041560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).