4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate

C13H22O5 — CID 146665710

IUPAC4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(O)CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-10(14)9-5-7-13(16,8-6-9)11(15)17-4/h9,16H,5-8H2,1-4H3
InChIKeyURTBSRVWDZNOMC-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.42
Rot. Bonds2

About 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate

4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate (PubChem CID 146665710) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
PubChem CID146665710
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(O)CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-10(14)9-5-7-13(16,8-6-9)11(15)17-4/h9,16H,5-8H2,1-4H3
InChIKeyURTBSRVWDZNOMC-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
tert-butyl 1,2-diazaspiro[4.5]decane-8-carboxylate
CID 91033663
tert-butyl spiro[2.4]heptane-6-carboxylate
CID 141217808
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
methyl 1-hydroxy-3,4-dimethylcyclohexane-1-carboxylate
CID 64744701
tert-butyl thiane-4-carboxylate
CID 118666343
1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 160522363
tert-butyl (3S)-1-azaspiro[2.4]heptane-5-carboxylate
CID 155229416
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate (CID 146665710) is 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate is COC(=O)C1(O)CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate?
The InChIKey is URTBSRVWDZNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)18-10(14)9-5-7-13(16,8-6-9)11(15)17-4/h9,16H,5-8H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate?
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 146665710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).