cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium

C20H26O8Ru — CID 16751141

IUPACcycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium
SMILESC1=CC=CCCC=C1.COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC.[Ru]
InChIInChI=1S/C8H10.2C6H8O4.Ru/c1-2-4-6-8-7-5-3-1;2*1-9-5(7)3-4-6(8)10-2;/h1-6H,7-8H2;2*3-4H,1-2H3;
InChIKeyPUYRWSOLCRBMGF-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.22
Rot. Bonds4

About cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium

cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium (PubChem CID 16751141) has the molecular formula C20H26O8Ru and a molecular weight of 495.49 g/mol. Its IUPAC name is cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium.

Molecular Properties

Compound Namecycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium
PubChem CID16751141
Molecular FormulaC20H26O8Ru
Molecular Weight495.49 g/mol
Exact Mass496.07
IUPAC Namecycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium
SMILESC1=CC=CCCC=C1.COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC.[Ru]
InChIInChI=1S/C8H10.2C6H8O4.Ru/c1-2-4-6-8-7-5-3-1;2*1-9-5(7)3-4-6(8)10-2;/h1-6H,7-8H2;2*3-4H,1-2H3;
InChIKeyPUYRWSOLCRBMGF-UHFFFAOYSA-N
XLogP2.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 160615105
CID 160615105
cobalt;cyclopenta-1,3-diene;dimethyl (E)-but-2-enedioate;triethyl phosphite
CID 172915817
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
CID 143932184
dimethyl octa-2,4,6-trienedioate
CID 5250542
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
methyl but-2-enoate;hydrochloride
CID 174681562

Frequently Asked Questions

What is the IUPAC name of cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium?
The IUPAC name of cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium (CID 16751141) is cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium.
What is the SMILES notation for cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium?
The canonical SMILES for cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium is C1=CC=CCCC=C1.COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC.[Ru].
What is the InChIKey of cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium?
The InChIKey is PUYRWSOLCRBMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C6H8O4.Ru/c1-2-4-6-8-7-5-3-1;2*1-9-5(7)3-4-6(8)10-2;/h1-6H,7-8H2;2*3-4H,1-2H3;.
What are the key properties of cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium?
cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium has a molecular weight of 495.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium is sourced from PubChem (CID 16751141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).