methyl 4-cyclohexyl-3-methyl-4-oxobutanoate

C12H20O3 — CID 14321226

IUPACmethyl 4-cyclohexyl-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyAROWCVNNTMIGIB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-cyclohexyl-3-methyl-4-oxobutanoate

methyl 4-cyclohexyl-3-methyl-4-oxobutanoate (PubChem CID 14321226) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 4-cyclohexyl-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-3-methyl-4-oxobutanoate
PubChem CID14321226
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 4-cyclohexyl-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyAROWCVNNTMIGIB-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-cyclohexyl-3-methyl-4-oxobutanoate (CID 14321226) is methyl 4-cyclohexyl-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-cyclohexyl-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-cyclohexyl-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)C1CCCCC1.
What is the InChIKey of methyl 4-cyclohexyl-3-methyl-4-oxobutanoate?
The InChIKey is AROWCVNNTMIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 4-cyclohexyl-3-methyl-4-oxobutanoate?
methyl 4-cyclohexyl-3-methyl-4-oxobutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-3-methyl-4-oxobutanoate is sourced from PubChem (CID 14321226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).