4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid

C13H16O5 — CID 67790667

IUPAC4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)C(=C(O)C2CC2)C(=O)C1
InChIInChI=1S/C13H16O5/c1-2-13(12(17)18)5-8(14)10(9(15)6-13)11(16)7-3-4-7/h7,16H,2-6H2,1H3,(H,17,18)/b11-10-
InChIKeyDGJGZQDGNMKPNR-KHPPLWFESA-N
MW252.27 g/mol
LogP1.62
Rot. Bonds3

About 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid

4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid (PubChem CID 67790667) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
PubChem CID67790667
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)C(=C(O)C2CC2)C(=O)C1
InChIInChI=1S/C13H16O5/c1-2-13(12(17)18)5-8(14)10(9(15)6-13)11(16)7-3-4-7/h7,16H,2-6H2,1H3,(H,17,18)/b11-10-
InChIKeyDGJGZQDGNMKPNR-KHPPLWFESA-N
XLogP1.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid (CID 67790667) is 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid is CCC1(C(=O)O)CC(=O)C(=C(O)C2CC2)C(=O)C1.
What is the InChIKey of 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
The InChIKey is DGJGZQDGNMKPNR-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16O5/c1-2-13(12(17)18)5-8(14)10(9(15)6-13)11(16)7-3-4-7/h7,16H,2-6H2,1H3,(H,17,18)/b11-10-.
What are the key properties of 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 67790667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).