5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid

C12H14O4 — CID 11206816

IUPAC5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(C2=CCCCC2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H14O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h5,7H,2-4,6H2,1H3,(H,14,15)
InChIKeyWZSGORNHMKJGII-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.81
Rot. Bonds2

About 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid

5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid (PubChem CID 11206816) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid
PubChem CID11206816
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(C2=CCCCC2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H14O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h5,7H,2-4,6H2,1H3,(H,14,15)
InChIKeyWZSGORNHMKJGII-UHFFFAOYSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid?
The IUPAC name of 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid (CID 11206816) is 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid is CC1(C2=CCCCC2)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid?
The InChIKey is WZSGORNHMKJGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h5,7H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid?
5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid is sourced from PubChem (CID 11206816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).