cycloocta-1,5-diene;3-oxobutanoate;rhodium

C12H17O3Rh- — CID 159127896

IUPACcycloocta-1,5-diene;3-oxobutanoate;rhodium
SMILESC1=CCCC=CCC1.CC(=O)CC(=O)[O-].[Rh]
InChIInChI=1S/C8H12.C4H6O3.Rh/c1-2-4-6-8-7-5-3-1;1-3(5)2-4(6)7;/h1-2,7-8H,3-6H2;2H2,1H3,(H,6,7);/p-1
InChIKeyTZMLJPJQNSHJNN-UHFFFAOYSA-M
MW312.17 g/mol
LogP1.39
Rot. Bonds2

About cycloocta-1,5-diene;3-oxobutanoate;rhodium

cycloocta-1,5-diene;3-oxobutanoate;rhodium (PubChem CID 159127896) has the molecular formula C12H17O3Rh- and a molecular weight of 312.17 g/mol. Its IUPAC name is cycloocta-1,5-diene;3-oxobutanoate;rhodium.

Molecular Properties

Compound Namecycloocta-1,5-diene;3-oxobutanoate;rhodium
PubChem CID159127896
Molecular FormulaC12H17O3Rh-
Molecular Weight312.17 g/mol
Exact Mass312.02
IUPAC Namecycloocta-1,5-diene;3-oxobutanoate;rhodium
SMILESC1=CCCC=CCC1.CC(=O)CC(=O)[O-].[Rh]
InChIInChI=1S/C8H12.C4H6O3.Rh/c1-2-4-6-8-7-5-3-1;1-3(5)2-4(6)7;/h1-2,7-8H,3-6H2;2H2,1H3,(H,6,7);/p-1
InChIKeyTZMLJPJQNSHJNN-UHFFFAOYSA-M
XLogP1.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 87577047
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CID 22242614
tris(3-oxobutanoate);vanadium
CID 14671412
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
3-oxobutanoate;prop-2-enoate
CID 21216987
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CID 19857191
cyclopropene;pentane-2,4-dione
CID 19973815
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283

Frequently Asked Questions

What is the IUPAC name of cycloocta-1,5-diene;3-oxobutanoate;rhodium?
The IUPAC name of cycloocta-1,5-diene;3-oxobutanoate;rhodium (CID 159127896) is cycloocta-1,5-diene;3-oxobutanoate;rhodium.
What is the SMILES notation for cycloocta-1,5-diene;3-oxobutanoate;rhodium?
The canonical SMILES for cycloocta-1,5-diene;3-oxobutanoate;rhodium is C1=CCCC=CCC1.CC(=O)CC(=O)[O-].[Rh].
What is the InChIKey of cycloocta-1,5-diene;3-oxobutanoate;rhodium?
The InChIKey is TZMLJPJQNSHJNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12.C4H6O3.Rh/c1-2-4-6-8-7-5-3-1;1-3(5)2-4(6)7;/h1-2,7-8H,3-6H2;2H2,1H3,(H,6,7);/p-1.
What are the key properties of cycloocta-1,5-diene;3-oxobutanoate;rhodium?
cycloocta-1,5-diene;3-oxobutanoate;rhodium has a molecular weight of 312.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;3-oxobutanoate;rhodium is sourced from PubChem (CID 159127896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).