2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol

C13H24O6 — CID 174423450

IUPAC2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol
SMILESCC(=O)C(C(C)=O)C(=O)OCC(C)(C)C.OCCO
InChIInChI=1S/C11H18O4.C2H6O2/c1-7(12)9(8(2)13)10(14)15-6-11(3,4)5;3-1-2-4/h9H,6H2,1-5H3;3-4H,1-2H2
InChIKeyNLMMXLFQYGTAKK-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.34
Rot. Bonds5

About 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol

2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol (PubChem CID 174423450) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol
PubChem CID174423450
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol
SMILESCC(=O)C(C(C)=O)C(=O)OCC(C)(C)C.OCCO
InChIInChI=1S/C11H18O4.C2H6O2/c1-7(12)9(8(2)13)10(14)15-6-11(3,4)5;3-1-2-4/h9H,6H2,1-5H3;3-4H,1-2H2
InChIKeyNLMMXLFQYGTAKK-UHFFFAOYSA-N
XLogP0.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl acetate
CID 13552
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
2,2-dimethylpropyl carboniodidate
CID 71320370
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
butyl 2-acetyl-3-oxobutanoate
CID 4571459
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate
CID 175860868

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol?
The IUPAC name of 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol (CID 174423450) is 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol.
What is the SMILES notation for 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol?
The canonical SMILES for 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol is CC(=O)C(C(C)=O)C(=O)OCC(C)(C)C.OCCO.
What is the InChIKey of 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol?
The InChIKey is NLMMXLFQYGTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.C2H6O2/c1-7(12)9(8(2)13)10(14)15-6-11(3,4)5;3-1-2-4/h9H,6H2,1-5H3;3-4H,1-2H2.
What are the key properties of 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol?
2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol has a molecular weight of 276.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol is sourced from PubChem (CID 174423450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).