5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium

C14H24O2Ru — CID 162006532

IUPAC5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium
SMILESC=CC(=O)O.CC.CC1C2C=CC(C2)C1C.[Ru]
InChIInChI=1S/C9H14.C3H4O2.C2H6.Ru/c1-6-7(2)9-4-3-8(6)5-9;1-2-3(4)5;1-2;/h3-4,6-9H,5H2,1-2H3;2H,1H2,(H,4,5);1-2H3;
InChIKeyYSXHBNNNXJJLII-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.75
Rot. Bonds1

About 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium

5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium (PubChem CID 162006532) has the molecular formula C14H24O2Ru and a molecular weight of 325.41 g/mol. Its IUPAC name is 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium.

Molecular Properties

Compound Name5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium
PubChem CID162006532
Molecular FormulaC14H24O2Ru
Molecular Weight325.41 g/mol
Exact Mass326.08
IUPAC Name5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium
SMILESC=CC(=O)O.CC.CC1C2C=CC(C2)C1C.[Ru]
InChIInChI=1S/C9H14.C3H4O2.C2H6.Ru/c1-6-7(2)9-4-3-8(6)5-9;1-2-3(4)5;1-2;/h3-4,6-9H,5H2,1-2H3;2H,1H2,(H,4,5);1-2H3;
InChIKeyYSXHBNNNXJJLII-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium?
The IUPAC name of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium (CID 162006532) is 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium.
What is the SMILES notation for 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium?
The canonical SMILES for 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium is C=CC(=O)O.CC.CC1C2C=CC(C2)C1C.[Ru].
What is the InChIKey of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium?
The InChIKey is YSXHBNNNXJJLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C3H4O2.C2H6.Ru/c1-6-7(2)9-4-3-8(6)5-9;1-2-3(4)5;1-2;/h3-4,6-9H,5H2,1-2H3;2H,1H2,(H,4,5);1-2H3;.
What are the key properties of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium?
5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium has a molecular weight of 325.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium is sourced from PubChem (CID 162006532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).