1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate

C20H28O4 — CID 118208088

IUPAC1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28O4/c1-19(2,3)24-17(21)16-10-12-20(4,13-11-16)18(22)23-14-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyQKPWHGIQOVRVHB-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.27
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate (PubChem CID 118208088) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
PubChem CID118208088
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28O4/c1-19(2,3)24-17(21)16-10-12-20(4,13-11-16)18(22)23-14-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyQKPWHGIQOVRVHB-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl 1,2-diazaspiro[3.5]nonane-7-carboxylate
CID 175911999
benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 138108036
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate (CID 118208088) is 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate is CC(C)(C)OC(=O)C1CCC(C)(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate?
The InChIKey is QKPWHGIQOVRVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2,3)24-17(21)16-10-12-20(4,13-11-16)18(22)23-14-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118208088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).