4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid

C11H17NO3 — CID 67832855

IUPAC4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C(N)=O)C1CCCCC1
InChIInChI=1S/C11H17NO3/c1-7(11(14)15)9(10(12)13)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,12,13)(H,14,15)
InChIKeyFNXAHVOWCSQQIJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.45
Rot. Bonds3

About 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid

4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid (PubChem CID 67832855) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid
PubChem CID67832855
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C(N)=O)C1CCCCC1
InChIInChI=1S/C11H17NO3/c1-7(11(14)15)9(10(12)13)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,12,13)(H,14,15)
InChIKeyFNXAHVOWCSQQIJ-UHFFFAOYSA-N
XLogP1.45
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-2-methylbut-2-enamide
CID 70347736
3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid
CID 121364182
2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 19602211
4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991584
3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 68982342
2-cyclododecyl-2-oxoacetic acid
CID 20976833
CID 66648635
CID 66648635
acetyl chloride;cycloheptane;cycloheptanecarboxylic acid
CID 157332858
(Z)-3-cyclohexylbut-2-enamide
CID 19353012
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclotetracosanecarboxylic acid
CID 176986816
cyclohexanecarboxylic acid
CID 11286469

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid (CID 67832855) is 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C(N)=O)C1CCCCC1.
What is the InChIKey of 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is FNXAHVOWCSQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(11(14)15)9(10(12)13)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid?
4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 67832855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).