dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate

C21H28O4 — CID 11302362

IUPACdimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
SMILESC=CC1=C(C(C)(C)C)C2=C(CC13CC3)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C21H28O4/c1-7-15-16(19(2,3)4)14-12-21(17(22)24-5,18(23)25-6)11-13(14)10-20(15)8-9-20/h7H,1,8-12H2,2-6H3
InChIKeyKOTCQUZZRDSPHU-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.12
Rot. Bonds3

About dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate

dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate (PubChem CID 11302362) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
PubChem CID11302362
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namedimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
SMILESC=CC1=C(C(C)(C)C)C2=C(CC13CC3)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C21H28O4/c1-7-15-16(19(2,3)4)14-12-21(17(22)24-5,18(23)25-6)11-13(14)10-20(15)8-9-20/h7H,1,8-12H2,2-6H3
InChIKeyKOTCQUZZRDSPHU-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 7-cyclopropyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
CID 11484264
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
Dimethyl 4-methylidene-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 11195705
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 (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 11822449
Dimethyl 5-methylidene-4-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
CID 12965691
dimethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 14903704
Diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate
CID 15634045
diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate
CID 15634046
Diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
CID 15634047
Dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate
CID 16679746

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate?
The IUPAC name of dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate (CID 11302362) is dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate?
The canonical SMILES for dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate is C=CC1=C(C(C)(C)C)C2=C(CC13CC3)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate?
The InChIKey is KOTCQUZZRDSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-7-15-16(19(2,3)4)14-12-21(17(22)24-5,18(23)25-6)11-13(14)10-20(15)8-9-20/h7H,1,8-12H2,2-6H3.
What are the key properties of dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate?
dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-tert-butyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate is sourced from PubChem (CID 11302362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).