methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate

C12H14O5 — CID 14371478

IUPACmethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
InChIInChI=1S/C12H14O5/c1-17-12(16)7-4-8(13)10(9(14)5-7)11(15)6-2-3-6/h6-7,15H,2-5H2,1H3/b11-10-
InChIKeyXWDLLLKZZLIHSN-KHPPLWFESA-N
MW238.24 g/mol
LogP0.93
Rot. Bonds2

About methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate

methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 14371478) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
PubChem CID14371478
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
InChIInChI=1S/C12H14O5/c1-17-12(16)7-4-8(13)10(9(14)5-7)11(15)6-2-3-6/h6-7,15H,2-5H2,1H3/b11-10-
InChIKeyXWDLLLKZZLIHSN-KHPPLWFESA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate (CID 14371478) is methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate is COC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1.
What is the InChIKey of methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is XWDLLLKZZLIHSN-KHPPLWFESA-N. The full InChI is InChI=1S/C12H14O5/c1-17-12(16)7-4-8(13)10(9(14)5-7)11(15)6-2-3-6/h6-7,15H,2-5H2,1H3/b11-10-.
What are the key properties of methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate?
methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 14371478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).