tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate

C13H24O3 — CID 138719311

IUPACtert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
SMILESCOC1CCC(C)C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24O3/c1-9-6-7-10(15-5)8-11(9)12(14)16-13(2,3)4/h9-11H,6-8H2,1-5H3
InChIKeyWUYNPAGNTDGKKT-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate

tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate (PubChem CID 138719311) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
PubChem CID138719311
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
SMILESCOC1CCC(C)C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24O3/c1-9-6-7-10(15-5)8-11(9)12(14)16-13(2,3)4/h9-11H,6-8H2,1-5H3
InChIKeyWUYNPAGNTDGKKT-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate (CID 138719311) is tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate is COC1CCC(C)C(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate?
The InChIKey is WUYNPAGNTDGKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-6-7-10(15-5)8-11(9)12(14)16-13(2,3)4/h9-11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate?
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 138719311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).