4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate

C14H22O4 — CID 134442561

IUPAC4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=CCC(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C14H22O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h6,9,11H,7-8H2,1-5H3
InChIKeyFARBNAPIZLJJCX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds2

About 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate

4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate (PubChem CID 134442561) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate
PubChem CID134442561
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=CCC(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C14H22O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h6,9,11H,7-8H2,1-5H3
InChIKeyFARBNAPIZLJJCX-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate (CID 134442561) is 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate is COC(=O)C1=CCC(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate?
The InChIKey is FARBNAPIZLJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h6,9,11H,7-8H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 134442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).