methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate

C13H20O4 — CID 123325487

IUPACmethyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate
SMILESCOC(=O)C1OC(C)C(C(C)C)C/C=C\C1=O
InChIInChI=1S/C13H20O4/c1-8(2)10-6-5-7-11(14)12(13(15)16-4)17-9(10)3/h5,7-10,12H,6H2,1-4H3/b7-5-
InChIKeyVTJUEVBMLNPBOY-ALCCZGGFSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds2

About methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate

methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate (PubChem CID 123325487) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate
PubChem CID123325487
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate
SMILESCOC(=O)C1OC(C)C(C(C)C)C/C=C\C1=O
InChIInChI=1S/C13H20O4/c1-8(2)10-6-5-7-11(14)12(13(15)16-4)17-9(10)3/h5,7-10,12H,6H2,1-4H3/b7-5-
InChIKeyVTJUEVBMLNPBOY-ALCCZGGFSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
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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Related Compounds

Methyl 2-[(4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl)oxy]acetate
CID 11229320

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate?
The IUPAC name of methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate (CID 123325487) is methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate.
What is the SMILES notation for methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate?
The canonical SMILES for methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate is COC(=O)C1OC(C)C(C(C)C)C/C=C\C1=O.
What is the InChIKey of methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate?
The InChIKey is VTJUEVBMLNPBOY-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(2)10-6-5-7-11(14)12(13(15)16-4)17-9(10)3/h5,7-10,12H,6H2,1-4H3/b7-5-.
What are the key properties of methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate?
methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-2-methyl-7-oxo-3-propan-2-yl-3,4-dihydro-2H-oxocine-8-carboxylate is sourced from PubChem (CID 123325487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).