dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate

C16H20O5 — CID 10565562

IUPACdimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)C(C)OC2
InChIInChI=1S/C16H20O5/c1-9-6-16(14(17)19-4,15(18)20-5)7-12-8-21-11(3)10(2)13(9)12/h11H,1-2,6-8H2,3-5H3
InChIKeyCBZHAWOOIBWEAF-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.94
Rot. Bonds2

About dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate

dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate (PubChem CID 10565562) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
PubChem CID10565562
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)C(C)OC2
InChIInChI=1S/C16H20O5/c1-9-6-16(14(17)19-4,15(18)20-5)7-12-8-21-11(3)10(2)13(9)12/h11H,1-2,6-8H2,3-5H3
InChIKeyCBZHAWOOIBWEAF-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.94
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

dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 101086457
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dimethyl (3E)-3-(1-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 44551908
dimethyl (4E)-3-methylidene-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11045578
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
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dimethyl 6-trimethylsilyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11558617
dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101077401
dimethyl (3aR,6S)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101441625
methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
CID 10402013
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate (CID 10565562) is dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)C(C)OC2.
What is the InChIKey of dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The InChIKey is CBZHAWOOIBWEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-6-16(14(17)19-4,15(18)20-5)7-12-8-21-11(3)10(2)13(9)12/h11H,1-2,6-8H2,3-5H3.
What are the key properties of dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate is sourced from PubChem (CID 10565562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).