dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C13H16O6 — CID 121484541

IUPACdimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCOCC12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C13H16O6/c1-4-18-7-13-6-5-8(19-13)9(11(14)16-2)10(13)12(15)17-3/h5-6,8H,4,7H2,1-3H3
InChIKeyMYDLTVWGKIAHEM-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.37
Rot. Bonds5

About dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 121484541) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID121484541
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namedimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCOCC12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C13H16O6/c1-4-18-7-13-6-5-8(19-13)9(11(14)16-2)10(13)12(15)17-3/h5-6,8H,4,7H2,1-3H3
InChIKeyMYDLTVWGKIAHEM-UHFFFAOYSA-N
XLogP0.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304499
Dimethyl 7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12234536
Ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12569864
Diethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13682857
Dimethyl 1,4-dimethyl-7-oxabicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 4430613
dimethyl (1R,4S)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10262521
Dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 14493680
dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 11128338
2-[2-[2-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 71091523
Dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13294461
methyl (3aS,6aS)-5-(2-methoxy-2-oxoethyl)-3a,6a-dihydrofuro[3,2-b]furan-6-carboxylate
CID 101395708
Trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate
CID 101408129

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 121484541) is dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCOCC12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is MYDLTVWGKIAHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-18-7-13-6-5-8(19-13)9(11(14)16-2)10(13)12(15)17-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 121484541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).