methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

C8H10O4 — CID 23649674

IUPACmethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CCCC1=O
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5,11H,2,4H2,1H3
InChIKeyIJZJQOKHINBQCY-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.19
Rot. Bonds1

About methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (PubChem CID 23649674) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
PubChem CID23649674
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CCCC1=O
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5,11H,2,4H2,1H3
InChIKeyIJZJQOKHINBQCY-UHFFFAOYSA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (CID 23649674) is methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1(O)C=CCCC1=O.
What is the InChIKey of methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is IJZJQOKHINBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5,11H,2,4H2,1H3.
What are the key properties of methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 23649674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).