chromium(2+);ethyl 3-oxobutanoate

C6H10CrO3+2 — CID 19859999

IUPACchromium(2+);ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.[Cr+2]
InChIInChI=1S/C6H10O3.Cr/c1-3-9-6(8)4-5(2)7;/h3-4H2,1-2H3;/q;+2
InChIKeyKDTDUGFKPVMJNS-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.53
Rot. Bonds3

About chromium(2+);ethyl 3-oxobutanoate

chromium(2+);ethyl 3-oxobutanoate (PubChem CID 19859999) has the molecular formula C6H10CrO3+2 and a molecular weight of 182.14 g/mol. Its IUPAC name is chromium(2+);ethyl 3-oxobutanoate.

Molecular Properties

Compound Namechromium(2+);ethyl 3-oxobutanoate
PubChem CID19859999
Molecular FormulaC6H10CrO3+2
Molecular Weight182.14 g/mol
Exact Mass182.00
IUPAC Namechromium(2+);ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.[Cr+2]
InChIInChI=1S/C6H10O3.Cr/c1-3-9-6(8)4-5(2)7;/h3-4H2,1-2H3;/q;+2
InChIKeyKDTDUGFKPVMJNS-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
benzene;ethyl 3-oxobutanoate
CID 142838221
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
CID 87233794
CID 87233794
ethyl 3-oxobutanoate;nitrous acid
CID 174806724
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of chromium(2+);ethyl 3-oxobutanoate?
The IUPAC name of chromium(2+);ethyl 3-oxobutanoate (CID 19859999) is chromium(2+);ethyl 3-oxobutanoate.
What is the SMILES notation for chromium(2+);ethyl 3-oxobutanoate?
The canonical SMILES for chromium(2+);ethyl 3-oxobutanoate is CCOC(=O)CC(C)=O.[Cr+2].
What is the InChIKey of chromium(2+);ethyl 3-oxobutanoate?
The InChIKey is KDTDUGFKPVMJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.Cr/c1-3-9-6(8)4-5(2)7;/h3-4H2,1-2H3;/q;+2.
What are the key properties of chromium(2+);ethyl 3-oxobutanoate?
chromium(2+);ethyl 3-oxobutanoate has a molecular weight of 182.14 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(2+);ethyl 3-oxobutanoate is sourced from PubChem (CID 19859999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).