ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate

C9H14Cl2O2 — CID 143820686

IUPACethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(C)C1(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-4-13-7(12)8(3)5-6(2)9(8,10)11/h6H,4-5H2,1-3H3
InChIKeyGWERKUNFPXGFDJ-UHFFFAOYSA-N
MW225.11 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate

ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate (PubChem CID 143820686) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate
PubChem CID143820686
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Nameethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(C)C1(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-4-13-7(12)8(3)5-6(2)9(8,10)11/h6H,4-5H2,1-3H3
InChIKeyGWERKUNFPXGFDJ-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl 1-(ethylamino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64750726
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate (CID 143820686) is ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate is CCOC(=O)C1(C)CC(C)C1(Cl)Cl.
What is the InChIKey of ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate?
The InChIKey is GWERKUNFPXGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-4-13-7(12)8(3)5-6(2)9(8,10)11/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate?
ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate has a molecular weight of 225.11 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 143820686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).