diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate

C21H28O4 — CID 15634045

IUPACdiethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate
SMILESC=C1CC2=C3CC(C(=O)OCC)(C(=O)OCC)CC=C3CCC2(C)C1
InChIInChI=1S/C21H28O4/c1-5-24-18(22)21(19(23)25-6-2)10-8-15-7-9-20(4)12-14(3)11-17(20)16(15)13-21/h8H,3,5-7,9-13H2,1-2,4H3
InChIKeyJDRNEJKBPRLTNT-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.27
Rot. Bonds4

About diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate

diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate (PubChem CID 15634045) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate
PubChem CID15634045
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namediethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate
SMILESC=C1CC2=C3CC(C(=O)OCC)(C(=O)OCC)CC=C3CCC2(C)C1
InChIInChI=1S/C21H28O4/c1-5-24-18(22)21(19(23)25-6-2)10-8-15-7-9-20(4)12-14(3)11-17(20)16(15)13-21/h8H,3,5-7,9-13H2,1-2,4H3
InChIKeyJDRNEJKBPRLTNT-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.27
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-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-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
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
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
dimethyl (3aS,7aR)-3-(cyclohexen-1-yl)-3a,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 11493439
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536

Frequently Asked Questions

What is the IUPAC name of diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate?
The IUPAC name of diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate (CID 15634045) is diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate.
What is the SMILES notation for diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate?
The canonical SMILES for diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate is C=C1CC2=C3CC(C(=O)OCC)(C(=O)OCC)CC=C3CCC2(C)C1.
What is the InChIKey of diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate?
The InChIKey is JDRNEJKBPRLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-5-24-18(22)21(19(23)25-6-2)10-8-15-7-9-20(4)12-14(3)11-17(20)16(15)13-21/h8H,3,5-7,9-13H2,1-2,4H3.
What are the key properties of diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate?
diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.27, 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-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate is sourced from PubChem (CID 15634045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).