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

C18H24O5 — CID 11110006

IUPACdiethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
SMILESC=C1CCC(C(=O)OCC)(C(=O)OCC)CC2=C1C(=C)COC2
InChIInChI=1S/C18H24O5/c1-5-22-16(19)18(17(20)23-6-2)8-7-12(3)15-13(4)10-21-11-14(15)9-18/h3-11H2,1-2H3
InChIKeyKCCFOLQMARHROP-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.72
Rot. Bonds4

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

diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate (PubChem CID 11110006) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
PubChem CID11110006
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namediethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
SMILESC=C1CCC(C(=O)OCC)(C(=O)OCC)CC2=C1C(=C)COC2
InChIInChI=1S/C18H24O5/c1-5-22-16(19)18(17(20)23-6-2)8-7-12(3)15-13(4)10-21-11-14(15)9-18/h3-11H2,1-2H3
InChIKeyKCCFOLQMARHROP-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
The IUPAC name of diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate (CID 11110006) is diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate.
What is the SMILES notation for diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
The canonical SMILES for diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate is C=C1CCC(C(=O)OCC)(C(=O)OCC)CC2=C1C(=C)COC2.
What is the InChIKey of diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
The InChIKey is KCCFOLQMARHROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-22-16(19)18(17(20)23-6-2)8-7-12(3)15-13(4)10-21-11-14(15)9-18/h3-11H2,1-2H3.
What are the key properties of diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate?
diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate is sourced from PubChem (CID 11110006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).