(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate

C12H21ClO2 — CID 164737970

IUPAC(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OC1CC(C(C)(C)C)C1
InChIInChI=1S/C12H21ClO2/c1-11(2,3)8-6-9(7-8)15-10(14)12(4,5)13/h8-9H,6-7H2,1-5H3
InChIKeyPSVBYAGINGHJFW-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.37
Rot. Bonds2

About (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate

(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate (PubChem CID 164737970) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate
PubChem CID164737970
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OC1CC(C(C)(C)C)C1
InChIInChI=1S/C12H21ClO2/c1-11(2,3)8-6-9(7-8)15-10(14)12(4,5)13/h8-9H,6-7H2,1-5H3
InChIKeyPSVBYAGINGHJFW-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.37
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

[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate
CID 164738026
(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
CID 164738028
[3-(2,3,3-trimethylbutan-2-yl)cyclobutyl] 2,2-dimethylpropanoate
CID 90148549
[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate
CID 58637398
[(1R,3R)-3-tert-butylcyclohexyl] acetate
CID 22861757
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
2-chloro-2-methylpropaneperoxoic acid
CID 21313526
CID 172766760
CID 172766760
(3-tert-butylcyclopentyl) 2-aminoacetate
CID 58780775
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
CID 4241525
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate?
The IUPAC name of (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate (CID 164737970) is (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate.
What is the SMILES notation for (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate?
The canonical SMILES for (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)OC1CC(C(C)(C)C)C1.
What is the InChIKey of (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate?
The InChIKey is PSVBYAGINGHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-11(2,3)8-6-9(7-8)15-10(14)12(4,5)13/h8-9H,6-7H2,1-5H3.
What are the key properties of (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate?
(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate has a molecular weight of 232.75 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate is sourced from PubChem (CID 164737970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).