methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate

C11H16O3 — CID 14979713

IUPACmethyl 2-cyclohex-2-en-1-yl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1C=CCCC1
InChIInChI=1S/C11H16O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h4,6,9-10H,3,5,7H2,1-2H3
InChIKeyFZAQPQVRAJFZBX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate

methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate (PubChem CID 14979713) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-cyclohex-2-en-1-yl-3-oxobutanoate
PubChem CID14979713
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-cyclohex-2-en-1-yl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1C=CCCC1
InChIInChI=1S/C11H16O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h4,6,9-10H,3,5,7H2,1-2H3
InChIKeyFZAQPQVRAJFZBX-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate?
The IUPAC name of methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate (CID 14979713) is methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate.
What is the SMILES notation for methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate?
The canonical SMILES for methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate is COC(=O)C(C(C)=O)C1C=CCCC1.
What is the InChIKey of methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate?
The InChIKey is FZAQPQVRAJFZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h4,6,9-10H,3,5,7H2,1-2H3.
What are the key properties of methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate?
methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate is sourced from PubChem (CID 14979713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).