methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate

C13H24O2 — CID 4644897

IUPACmethyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)(C)C)CC1C
InChIInChI=1S/C13H24O2/c1-9-8-10(13(2,3)4)6-7-11(9)12(14)15-5/h9-11H,6-8H2,1-5H3
InChIKeyNYEXNQKLWCUFKZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.26
Rot. Bonds1

About methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate

methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate (PubChem CID 4644897) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate
PubChem CID4644897
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namemethyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)(C)C)CC1C
InChIInChI=1S/C13H24O2/c1-9-8-10(13(2,3)4)6-7-11(9)12(14)15-5/h9-11H,6-8H2,1-5H3
InChIKeyNYEXNQKLWCUFKZ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate (CID 4644897) is methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate is COC(=O)C1CCC(C(C)(C)C)CC1C.
What is the InChIKey of methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate?
The InChIKey is NYEXNQKLWCUFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-8-10(13(2,3)4)6-7-11(9)12(14)15-5/h9-11H,6-8H2,1-5H3.
What are the key properties of methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate?
methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate has a molecular weight of 212.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 4644897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).