methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate

C12H16O5 — CID 13391537

IUPACmethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCCC(O)=C1C(=O)CC(C(=O)OC)CC1=O
InChIInChI=1S/C12H16O5/c1-3-4-8(13)11-9(14)5-7(6-10(11)15)12(16)17-2/h7,13H,3-6H2,1-2H3/b11-8-
InChIKeyLLCGJVBZIXQZKX-FLIBITNWSA-N
MW240.25 g/mol
LogP1.32
Rot. Bonds3

About methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate

methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 13391537) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID13391537
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCCC(O)=C1C(=O)CC(C(=O)OC)CC1=O
InChIInChI=1S/C12H16O5/c1-3-4-8(13)11-9(14)5-7(6-10(11)15)12(16)17-2/h7,13H,3-6H2,1-2H3/b11-8-
InChIKeyLLCGJVBZIXQZKX-FLIBITNWSA-N
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.32
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-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 13391537) is methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate is CCCC(O)=C1C(=O)CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is LLCGJVBZIXQZKX-FLIBITNWSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-4-8(13)11-9(14)5-7(6-10(11)15)12(16)17-2/h7,13H,3-6H2,1-2H3/b11-8-.
What are the key properties of methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 13391537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).