2-oxopropanoyl 3,3-dimethylbutanoate;scandium

C9H14O4Sc — CID 174961695

IUPAC2-oxopropanoyl 3,3-dimethylbutanoate;scandium
SMILESCC(=O)C(=O)OC(=O)CC(C)(C)C.[Sc]
InChIInChI=1S/C9H14O4.Sc/c1-6(10)8(12)13-7(11)5-9(2,3)4;/h5H2,1-4H3;
InChIKeyGYRGJNPBUIGBHG-UHFFFAOYSA-N
MW231.16 g/mol
LogP1.08
Rot. Bonds2

About 2-oxopropanoyl 3,3-dimethylbutanoate;scandium

2-oxopropanoyl 3,3-dimethylbutanoate;scandium (PubChem CID 174961695) has the molecular formula C9H14O4Sc and a molecular weight of 231.16 g/mol. Its IUPAC name is 2-oxopropanoyl 3,3-dimethylbutanoate;scandium.

Molecular Properties

Compound Name2-oxopropanoyl 3,3-dimethylbutanoate;scandium
PubChem CID174961695
Molecular FormulaC9H14O4Sc
Molecular Weight231.16 g/mol
Exact Mass231.05
IUPAC Name2-oxopropanoyl 3,3-dimethylbutanoate;scandium
SMILESCC(=O)C(=O)OC(=O)CC(C)(C)C.[Sc]
InChIInChI=1S/C9H14O4.Sc/c1-6(10)8(12)13-7(11)5-9(2,3)4;/h5H2,1-4H3;
InChIKeyGYRGJNPBUIGBHG-UHFFFAOYSA-N
XLogP1.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;propanoyl 2-oxopropanoate
CID 87154355
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87570352
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
acetyl 2-oxopropanoate;nickel
CID 160677893
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
CID 159178711
CID 159178711
acetyl 2-oxopropanoate;chromium
CID 160975167

Frequently Asked Questions

What is the IUPAC name of 2-oxopropanoyl 3,3-dimethylbutanoate;scandium?
The IUPAC name of 2-oxopropanoyl 3,3-dimethylbutanoate;scandium (CID 174961695) is 2-oxopropanoyl 3,3-dimethylbutanoate;scandium.
What is the SMILES notation for 2-oxopropanoyl 3,3-dimethylbutanoate;scandium?
The canonical SMILES for 2-oxopropanoyl 3,3-dimethylbutanoate;scandium is CC(=O)C(=O)OC(=O)CC(C)(C)C.[Sc].
What is the InChIKey of 2-oxopropanoyl 3,3-dimethylbutanoate;scandium?
The InChIKey is GYRGJNPBUIGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.Sc/c1-6(10)8(12)13-7(11)5-9(2,3)4;/h5H2,1-4H3;.
What are the key properties of 2-oxopropanoyl 3,3-dimethylbutanoate;scandium?
2-oxopropanoyl 3,3-dimethylbutanoate;scandium has a molecular weight of 231.16 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanoyl 3,3-dimethylbutanoate;scandium is sourced from PubChem (CID 174961695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).