dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate

C16H20O5 — CID 10827476

IUPACdimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
SMILESC=C1CCC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)COC2
InChIInChI=1S/C16H20O5/c1-10-5-6-16(14(17)19-3,15(18)20-4)7-12-9-21-8-11(2)13(10)12/h1-2,5-9H2,3-4H3
InChIKeyDCYQEFNBCGMXID-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.94
Rot. Bonds2

About dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate

dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate (PubChem CID 10827476) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
PubChem CID10827476
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
SMILESC=C1CCC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)COC2
InChIInChI=1S/C16H20O5/c1-10-5-6-16(14(17)19-3,15(18)20-4)7-12-9-21-8-11(2)13(10)12/h1-2,5-9H2,3-4H3
InChIKeyDCYQEFNBCGMXID-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 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
dimethyl 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-indene-2,2-dicarboxylate
CID 11667236
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
diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate
CID 135002729
Dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate
CID 162402874
dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10516713
dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10565562
tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate
CID 10573384
triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate
CID 102341070

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
The IUPAC name of dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate (CID 10827476) is dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate is C=C1CCC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)COC2.
What is the InChIKey of dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
The InChIKey is DCYQEFNBCGMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-10-5-6-16(14(17)19-3,15(18)20-4)7-12-9-21-8-11(2)13(10)12/h1-2,5-9H2,3-4H3.
What are the key properties of dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-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 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate is sourced from PubChem (CID 10827476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).