2,2-dimethylpropanoyl 4-oxopentanoate

C10H16O4 — CID 174793048

IUPAC2,2-dimethylpropanoyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C10H16O4/c1-7(11)5-6-8(12)14-9(13)10(2,3)4/h5-6H2,1-4H3
InChIKeyVYTKGHWTEFEATB-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.47
Rot. Bonds3

About 2,2-dimethylpropanoyl 4-oxopentanoate

2,2-dimethylpropanoyl 4-oxopentanoate (PubChem CID 174793048) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 4-oxopentanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 4-oxopentanoate
PubChem CID174793048
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2,2-dimethylpropanoyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C10H16O4/c1-7(11)5-6-8(12)14-9(13)10(2,3)4/h5-6H2,1-4H3
InChIKeyVYTKGHWTEFEATB-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
hexane-2,5-dione
CID 8035
3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
CID 58208526
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040
4-oxopentanoyl undecanoate
CID 54077760
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
2-oxopropyl 4-oxopentanoate
CID 56979422
methyl 4-oxopentaneperoxoate
CID 172701300
3-[methyl(diphenyl)silyl]propanoyl 2,2-dimethylpropanoate
CID 10021049

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 4-oxopentanoate?
The IUPAC name of 2,2-dimethylpropanoyl 4-oxopentanoate (CID 174793048) is 2,2-dimethylpropanoyl 4-oxopentanoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 4-oxopentanoate?
The canonical SMILES for 2,2-dimethylpropanoyl 4-oxopentanoate is CC(=O)CCC(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyl 4-oxopentanoate?
The InChIKey is VYTKGHWTEFEATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)5-6-8(12)14-9(13)10(2,3)4/h5-6H2,1-4H3.
What are the key properties of 2,2-dimethylpropanoyl 4-oxopentanoate?
2,2-dimethylpropanoyl 4-oxopentanoate has a molecular weight of 200.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 4-oxopentanoate is sourced from PubChem (CID 174793048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).