methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate

C12H16O4 — CID 15401314

IUPACmethyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
SMILESCOC(=O)C(CC1=CCCCC1=O)C(C)=O
InChIInChI=1S/C12H16O4/c1-8(13)10(12(15)16-2)7-9-5-3-4-6-11(9)14/h5,10H,3-4,6-7H2,1-2H3
InChIKeyORWOKWSZWLXVSE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate

methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate (PubChem CID 15401314) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
PubChem CID15401314
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
SMILESCOC(=O)C(CC1=CCCCC1=O)C(C)=O
InChIInChI=1S/C12H16O4/c1-8(13)10(12(15)16-2)7-9-5-3-4-6-11(9)14/h5,10H,3-4,6-7H2,1-2H3
InChIKeyORWOKWSZWLXVSE-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate?
The IUPAC name of methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate (CID 15401314) is methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate?
The canonical SMILES for methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate is COC(=O)C(CC1=CCCCC1=O)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate?
The InChIKey is ORWOKWSZWLXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)10(12(15)16-2)7-9-5-3-4-6-11(9)14/h5,10H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate?
methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate has a molecular weight of 224.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate is sourced from PubChem (CID 15401314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).