dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate

C15H18O4 — CID 102486519

IUPACdimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C2C=CC=C[C@H]1C2
InChIInChI=1S/C15H18O4/c1-18-13(16)15(14(17)19-2)9-5-7-11-6-3-4-8-12(15)10-11/h3-4,6-8,12H,5,9-10H2,1-2H3/t12-/m0/s1
InChIKeyNATBDGDICLASKU-LBPRGKRZSA-N
MW262.31 g/mol
LogP2.17
Rot. Bonds2

About dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate

dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate (PubChem CID 102486519) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate
PubChem CID102486519
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namedimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C2C=CC=C[C@H]1C2
InChIInChI=1S/C15H18O4/c1-18-13(16)15(14(17)19-2)9-5-7-11-6-3-4-8-12(15)10-11/h3-4,6-8,12H,5,9-10H2,1-2H3/t12-/m0/s1
InChIKeyNATBDGDICLASKU-LBPRGKRZSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate (CID 102486519) is dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CCC=C2C=CC=C[C@H]1C2.
What is the InChIKey of dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate?
The InChIKey is NATBDGDICLASKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18O4/c1-18-13(16)15(14(17)19-2)9-5-7-11-6-3-4-8-12(15)10-11/h3-4,6-8,12H,5,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate?
dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate is sourced from PubChem (CID 102486519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).