dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate

C15H18O5 — CID 10516713

IUPACdimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
SMILESC=C1COCC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C15H18O5/c1-9-5-15(13(16)18-3,14(17)19-4)6-11-8-20-7-10(2)12(9)11/h1-2,5-8H2,3-4H3
InChIKeySJLWGTYOFYDGHA-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.55
Rot. Bonds2

About dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate

dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate (PubChem CID 10516713) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
PubChem CID10516713
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
SMILESC=C1COCC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C15H18O5/c1-9-5-15(13(16)18-3,14(17)19-4)6-11-8-20-7-10(2)12(9)11/h1-2,5-8H2,3-4H3
InChIKeySJLWGTYOFYDGHA-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.55
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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Related Compounds

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CID 11027218
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
Diethyl 3-(acetyloxymethyl)-4-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 101200576
Diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101200577
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 134982475
Dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
CID 134982627
dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10565562
triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate
CID 102341070
Dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
CID 10827476
Diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
CID 11110006
Dimethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 11208677
Dimethyl 3-(acetyloxymethyl)-4-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11220168

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The IUPAC name of dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate (CID 10516713) is dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate is C=C1COCC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The InChIKey is SJLWGTYOFYDGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-9-5-15(13(16)18-3,14(17)19-4)6-11-8-20-7-10(2)12(9)11/h1-2,5-8H2,3-4H3.
What are the key properties of dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate is sourced from PubChem (CID 10516713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).