diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate

C20H26O4 — CID 15634046

IUPACdiethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate
SMILESC=C1CC2=C3CC(C(=O)OCC)(C(=O)OCC)CC=C3CC2(C)C1
InChIInChI=1S/C20H26O4/c1-5-23-17(21)20(18(22)24-6-2)8-7-14-11-19(4)10-13(3)9-16(19)15(14)12-20/h7H,3,5-6,8-12H2,1-2,4H3
InChIKeyLVVMLYRKOBGKCT-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.88
Rot. Bonds4

About diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate

diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate (PubChem CID 15634046) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate
PubChem CID15634046
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namediethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate
SMILESC=C1CC2=C3CC(C(=O)OCC)(C(=O)OCC)CC=C3CC2(C)C1
InChIInChI=1S/C20H26O4/c1-5-23-17(21)20(18(22)24-6-2)8-7-14-11-19(4)10-13(3)9-16(19)15(14)12-20/h7H,3,5-6,8-12H2,1-2,4H3
InChIKeyLVVMLYRKOBGKCT-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate with MolForge

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Related Compounds

Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
CID 10540537
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
ethyl (6S,8R,10S)-2,6,10-trimethyltricyclo[6.3.0.03,6]undeca-1(11),2-diene-10-carboxylate
CID 10934230
Tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
CID 11113849
diethyl (4Z)-3-methylidene-4-propylidenecyclopentane-1,1-dicarboxylate
CID 11219328
dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
CID 11302362

Frequently Asked Questions

What is the IUPAC name of diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate?
The IUPAC name of diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate (CID 15634046) is diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate.
What is the SMILES notation for diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate?
The canonical SMILES for diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate is C=C1CC2=C3CC(C(=O)OCC)(C(=O)OCC)CC=C3CC2(C)C1.
What is the InChIKey of diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate?
The InChIKey is LVVMLYRKOBGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-23-17(21)20(18(22)24-6-2)8-7-14-11-19(4)10-13(3)9-16(19)15(14)12-20/h7H,3,5-6,8-12H2,1-2,4H3.
What are the key properties of diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate?
diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate is sourced from PubChem (CID 15634046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).