3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid

C11H14O5 — CID 142034407

IUPAC3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCCC(=O)C1=C(OC)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H14O5/c1-3-7(12)10-8(13)4-6(11(14)15)5-9(10)16-2/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyAAEFMCIDFHAWDG-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.93
Rot. Bonds4

About 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid

3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid (PubChem CID 142034407) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
PubChem CID142034407
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCCC(=O)C1=C(OC)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H14O5/c1-3-7(12)10-8(13)4-6(11(14)15)5-9(10)16-2/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyAAEFMCIDFHAWDG-UHFFFAOYSA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
Methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
CID 6495136
Calcium 3-oxido-4-propionyl-5-oxo3-cyclohexenecarboxylate
CID 129690275
3-Hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylic acid
CID 86385
2,5-dioxo-4,6,7,8-tetrahydro-3H-chromene-7-carboxylic acid
CID 10584550
Methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 13391534
Methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 13391537
Trinexapac-methyl
CID 14371478
2,3-Dimethoxy-6-methyl-1,4-benzoquinon-5-yl-n-nonanoic acid
CID 20250372
2,3,4-Trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 21342003
3-Acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 23311935
6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid
CID 56978910

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid (CID 142034407) is 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid is CCC(=O)C1=C(OC)CC(C(=O)O)CC1=O.
What is the InChIKey of 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is AAEFMCIDFHAWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-7(12)10-8(13)4-6(11(14)15)5-9(10)16-2/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 142034407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).