dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C15H20O4 — CID 23726844

IUPACdimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OC)(C(=O)OC)C2CCC=CC12
InChIInChI=1S/C15H20O4/c1-4-10-9-15(13(16)18-2,14(17)19-3)12-8-6-5-7-11(10)12/h4-5,7,11-12H,6,8-9H2,1-3H3/b10-4+
InChIKeyCIYDSWUCPCCMQU-ONNFQVAWSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds2

About dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 23726844) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID23726844
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OC)(C(=O)OC)C2CCC=CC12
InChIInChI=1S/C15H20O4/c1-4-10-9-15(13(16)18-2,14(17)19-3)12-8-6-5-7-11(10)12/h4-5,7,11-12H,6,8-9H2,1-3H3/b10-4+
InChIKeyCIYDSWUCPCCMQU-ONNFQVAWSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
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'}

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Related Compounds

diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11087619
diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
CID 177449532
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
CID 101268343
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate
CID 141000671
dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate
CID 14934553
dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
CID 102368823
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 102180268
dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079031
dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079028

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 23726844) is dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is C/C=C1\CC(C(=O)OC)(C(=O)OC)C2CCC=CC12.
What is the InChIKey of dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is CIYDSWUCPCCMQU-ONNFQVAWSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-10-9-15(13(16)18-2,14(17)19-3)12-8-6-5-7-11(10)12/h4-5,7,11-12H,6,8-9H2,1-3H3/b10-4+.
What are the key properties of dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 23726844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).