methyl 4-cyclohexyl-2-oxobutanoate

C11H18O3 — CID 102124215

IUPACmethyl 4-cyclohexyl-2-oxobutanoate
SMILESCOC(=O)C(=O)CCC1CCCCC1
InChIInChI=1S/C11H18O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyDWMNDWVKNNNKEI-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds4

About methyl 4-cyclohexyl-2-oxobutanoate

methyl 4-cyclohexyl-2-oxobutanoate (PubChem CID 102124215) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 4-cyclohexyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-2-oxobutanoate
PubChem CID102124215
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 4-cyclohexyl-2-oxobutanoate
SMILESCOC(=O)C(=O)CCC1CCCCC1
InChIInChI=1S/C11H18O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyDWMNDWVKNNNKEI-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-2-oxobutanamide
CID 69253318
methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 18370113
methyl 5-cyclohexyl-2-methyl-3-oxopentanoate
CID 139977687
methyl 2-[3-cyclohexylpropanoyl(methyl)amino]acetate
CID 43407455
methyl (E)-6-cyclohexyl-2-methylhex-2-enoate
CID 11790851
methyl 5-cyclohexyl-2-oxoheptanoate
CID 11746744
acetyl 3-cyclohexylpropanoate
CID 175292524
sodium 3-cyclopentylpropanoate
CID 162201470
3-cycloheptyl-1-cyclopropylpropan-1-one
CID 82923813
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
1-cyclohexylhexan-3-one
CID 10856142
2-cyclopentylethyl methyl carbonate
CID 66771150

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-2-oxobutanoate?
The IUPAC name of methyl 4-cyclohexyl-2-oxobutanoate (CID 102124215) is methyl 4-cyclohexyl-2-oxobutanoate.
What is the SMILES notation for methyl 4-cyclohexyl-2-oxobutanoate?
The canonical SMILES for methyl 4-cyclohexyl-2-oxobutanoate is COC(=O)C(=O)CCC1CCCCC1.
What is the InChIKey of methyl 4-cyclohexyl-2-oxobutanoate?
The InChIKey is DWMNDWVKNNNKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of methyl 4-cyclohexyl-2-oxobutanoate?
methyl 4-cyclohexyl-2-oxobutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-2-oxobutanoate is sourced from PubChem (CID 102124215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).