diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

C16H24O4 — CID 102062461

IUPACdiethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H24O4/c1-4-19-14(17)16(15(18)20-5-2)10-11(3)12-8-6-7-9-13(12)16/h12-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyQHBXFHYVOYGGNL-STQMWFEESA-N
MW280.36 g/mol
LogP2.87
Rot. Bonds4

About diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (PubChem CID 102062461) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
PubChem CID102062461
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H24O4/c1-4-19-14(17)16(15(18)20-5-2)10-11(3)12-8-6-7-9-13(12)16/h12-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyQHBXFHYVOYGGNL-STQMWFEESA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.87
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 (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (CID 102062461) is diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@H]2CCCC[C@@H]12.
What is the InChIKey of diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is QHBXFHYVOYGGNL-STQMWFEESA-N. The full InChI is InChI=1S/C16H24O4/c1-4-19-14(17)16(15(18)20-5-2)10-11(3)12-8-6-7-9-13(12)16/h12-13H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 102062461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).