methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate

C16H28O4 — CID 134973666

IUPACmethyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](C)[C@H]1[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-10-8-7-9-12(15(18)19-6)13(10)11(2)14(17)20-16(3,4)5/h10-13H,7-9H2,1-6H3/t10-,11-,12+,13-/m0/s1
InChIKeyOBOYAGOOYBQHMG-RVMXOQNASA-N
MW284.40 g/mol
LogP3.19
Rot. Bonds3

About methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate

methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate (PubChem CID 134973666) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
PubChem CID134973666
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](C)[C@H]1[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-10-8-7-9-12(15(18)19-6)13(10)11(2)14(17)20-16(3,4)5/h10-13H,7-9H2,1-6H3/t10-,11-,12+,13-/m0/s1
InChIKeyOBOYAGOOYBQHMG-RVMXOQNASA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
Diethyl 2-oxo-1,3-cyclohexanedipropionate
CID 317753
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
Methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 70550036
cis-1,3-Cyclohexanedicarboxylic acid diethyl ester
CID 10977233
Dimethyl cyclohexane-1,3-dicarboxylate
CID 138896
rac-(1R,3S)-3-((tert-butoxy)carbonyl)cyclohexane-1-carboxylic acid
CID 124382513
Diethyl 4-methylcyclohexane-1,3-dicarboxylate
CID 13462449
Bis(2-ethylhexyl) cyclohexane-1,3-dicarboxylate
CID 23444085
Cyclohexane-1,3-dicarboxylic acid dioctyl ester
CID 23444124
O1-tert-butyl O4-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate
CID 134442502
Tetraethyl cyclohexane-1,2,4,5-tetracarboxylate
CID 275355

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate (CID 134973666) is methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H](C)[C@H]1[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate?
The InChIKey is OBOYAGOOYBQHMG-RVMXOQNASA-N. The full InChI is InChI=1S/C16H28O4/c1-10-8-7-9-12(15(18)19-6)13(10)11(2)14(17)20-16(3,4)5/h10-13H,7-9H2,1-6H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134973666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).