methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate

C14H18O5 — CID 604894

IUPACmethyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CCC=C(CC2COC(=O)C2)C1=O
InChIInChI=1S/C14H18O5/c1-14(13(17)18-2)5-3-4-10(12(14)16)6-9-7-11(15)19-8-9/h4,9H,3,5-8H2,1-2H3
InChIKeyNPDSYODKWGFRJP-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.41
Rot. Bonds3

About methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate

methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate (PubChem CID 604894) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate
PubChem CID604894
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CCC=C(CC2COC(=O)C2)C1=O
InChIInChI=1S/C14H18O5/c1-14(13(17)18-2)5-3-4-10(12(14)16)6-9-7-11(15)19-8-9/h4,9H,3,5-8H2,1-2H3
InChIKeyNPDSYODKWGFRJP-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
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 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate (CID 604894) is methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CCC=C(CC2COC(=O)C2)C1=O.
What is the InChIKey of methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is NPDSYODKWGFRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(13(17)18-2)5-3-4-10(12(14)16)6-9-7-11(15)19-8-9/h4,9H,3,5-8H2,1-2H3.
What are the key properties of methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate?
methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-oxo-3-[(5-oxooxolan-3-yl)methyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).