methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate

C13H23ClO2 — CID 104575894

IUPACmethyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate
SMILESCOC(=O)C(Cl)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H23ClO2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h9-11H,5-8H2,1-4H3
InChIKeyWSPHEKLCHRMMHF-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.62
Rot. Bonds2

About methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate

methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate (PubChem CID 104575894) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate
PubChem CID104575894
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Namemethyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate
SMILESCOC(=O)C(Cl)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H23ClO2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h9-11H,5-8H2,1-4H3
InChIKeyWSPHEKLCHRMMHF-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.62
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

methyl 2-chloro-2-cyclopropylacetate
CID 15659586
methyl (2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]propanoate
CID 113257909
methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
CID 94376600
1-tert-butyl-4-(1-chloro-2,2-dimethylpropyl)cyclohexane
CID 57084421
methyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-hydroxypropanoate
CID 103958175
methyl 2-hydroxy-2-[4-(2-methylbutan-2-yl)cyclohexyl]acetate
CID 66289634
3-(4-tert-butylcyclohexyl)-3-(methylamino)propanamide
CID 104576070
(3R)-3-amino-3-(4-tert-butylcyclohexyl)propanoic acid
CID 104941123
methyl N-(4-tert-butylcyclohexyl)carbamate
CID 58394494
methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
CID 79123304
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate?
The IUPAC name of methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate (CID 104575894) is methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate.
What is the SMILES notation for methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate?
The canonical SMILES for methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate is COC(=O)C(Cl)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate?
The InChIKey is WSPHEKLCHRMMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate?
methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate has a molecular weight of 246.78 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate is sourced from PubChem (CID 104575894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).