methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C12H16O5 — CID 21086214

IUPACmethyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1CC(O)(C(=O)OC)C=CC1=O
InChIInChI=1S/C12H16O5/c1-3-4-9(13)8-7-12(16,11(15)17-2)6-5-10(8)14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyNKABRKUGPGOXEV-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.40
Rot. Bonds4

About methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 21086214) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID21086214
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1CC(O)(C(=O)OC)C=CC1=O
InChIInChI=1S/C12H16O5/c1-3-4-9(13)8-7-12(16,11(15)17-2)6-5-10(8)14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyNKABRKUGPGOXEV-UHFFFAOYSA-N
XLogP0.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 21086214) is methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is CCCC(=O)C1CC(O)(C(=O)OC)C=CC1=O.
What is the InChIKey of methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is NKABRKUGPGOXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-4-9(13)8-7-12(16,11(15)17-2)6-5-10(8)14/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butanoyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 21086214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).