diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C17H24O4 — CID 11087619

IUPACdiethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC/C=C1/CC(C(=O)OCC)(C(=O)OCC)C2CCC=CC12
InChIInChI=1S/C17H24O4/c1-4-12-11-17(15(18)20-5-2,16(19)21-6-3)14-10-8-7-9-13(12)14/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/b12-4-
InChIKeyWPXZJORXWPHVIZ-QCDXTXTGSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds4

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

diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 11087619) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID11087619
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC/C=C1/CC(C(=O)OCC)(C(=O)OCC)C2CCC=CC12
InChIInChI=1S/C17H24O4/c1-4-12-11-17(15(18)20-5-2,16(19)21-6-3)14-10-8-7-9-13(12)14/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/b12-4-
InChIKeyWPXZJORXWPHVIZ-QCDXTXTGSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 11087619) is diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is C/C=C1/CC(C(=O)OCC)(C(=O)OCC)C2CCC=CC12.
What is the InChIKey of diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is WPXZJORXWPHVIZ-QCDXTXTGSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-12-11-17(15(18)20-5-2,16(19)21-6-3)14-10-8-7-9-13(12)14/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/b12-4-.
What are the key properties of diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 11087619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).