1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate

C14H24O4 — CID 134442502

IUPAC1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C14H24O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m0/s1
InChIKeyVYTJCCOMCXJAOA-HBNTYKKESA-N
MW256.34 g/mol
LogP2.55
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate (PubChem CID 134442502) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate
PubChem CID134442502
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C14H24O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m0/s1
InChIKeyVYTJCCOMCXJAOA-HBNTYKKESA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate (CID 134442502) is 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate?
The InChIKey is VYTJCCOMCXJAOA-HBNTYKKESA-N. The full InChI is InChI=1S/C14H24O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134442502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).