methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate

C12H14O5 — CID 106946163

IUPACmethyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C2(O)CCC(=O)CC2)o1
InChIInChI=1S/C12H14O5/c1-16-11(14)9-2-3-10(17-9)12(15)6-4-8(13)5-7-12/h2-3,15H,4-7H2,1H3
InChIKeyRFIZIDRAQZCWEI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.40
Rot. Bonds2

About methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate

methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate (PubChem CID 106946163) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate
PubChem CID106946163
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C2(O)CCC(=O)CC2)o1
InChIInChI=1S/C12H14O5/c1-16-11(14)9-2-3-10(17-9)12(15)6-4-8(13)5-7-12/h2-3,15H,4-7H2,1H3
InChIKeyRFIZIDRAQZCWEI-UHFFFAOYSA-N
XLogP1.40
TPSA76.74 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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate (CID 106946163) is methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate is COC(=O)c1ccc(C2(O)CCC(=O)CC2)o1.
What is the InChIKey of methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate?
The InChIKey is RFIZIDRAQZCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(14)9-2-3-10(17-9)12(15)6-4-8(13)5-7-12/h2-3,15H,4-7H2,1H3.
What are the key properties of methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate?
methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate is sourced from PubChem (CID 106946163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).