tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate

C12H20Cl2O2 — CID 21417878

IUPACtert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate
SMILESCCC1(CC)C(C(=O)OC(C)(C)C)C1(Cl)Cl
InChIInChI=1S/C12H20Cl2O2/c1-6-11(7-2)8(12(11,13)14)9(15)16-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyYGXMKQWNCHFRMH-UHFFFAOYSA-N
MW267.20 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate

tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate (PubChem CID 21417878) has the molecular formula C12H20Cl2O2 and a molecular weight of 267.20 g/mol. Its IUPAC name is tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate
PubChem CID21417878
Molecular FormulaC12H20Cl2O2
Molecular Weight267.20 g/mol
Exact Mass266.08
IUPAC Nametert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate
SMILESCCC1(CC)C(C(=O)OC(C)(C)C)C1(Cl)Cl
InChIInChI=1S/C12H20Cl2O2/c1-6-11(7-2)8(12(11,13)14)9(15)16-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyYGXMKQWNCHFRMH-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 53.94
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

tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 2780298
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
tert-butyl 3-(2,2-dichloroethenyl)-2,2-diethylcyclopropane-1-carboxylate
CID 139826731
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
2,2,3,3-tetraethylcyclopropane-1-carbonyl chloride
CID 139707489
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 118529940
6-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2.5]octane-6-carboxylic acid
CID 67007096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate (CID 21417878) is tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate is CCC1(CC)C(C(=O)OC(C)(C)C)C1(Cl)Cl.
What is the InChIKey of tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate?
The InChIKey is YGXMKQWNCHFRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2O2/c1-6-11(7-2)8(12(11,13)14)9(15)16-10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate?
tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate has a molecular weight of 267.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate is sourced from PubChem (CID 21417878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).