2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate

C13H24O3 — CID 90394220

IUPAC2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
SMILESCC(C)(C)COC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-12(2,3)9-16-11(15)8-7-10(14)13(4,5)6/h7-9H2,1-6H3
InChIKeyAKYGAWIOIGTSPG-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.97
Rot. Bonds4

About 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate

2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate (PubChem CID 90394220) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
PubChem CID90394220
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
SMILESCC(C)(C)COC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-12(2,3)9-16-11(15)8-7-10(14)13(4,5)6/h7-9H2,1-6H3
InChIKeyAKYGAWIOIGTSPG-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate?
The IUPAC name of 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate (CID 90394220) is 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate is CC(C)(C)COC(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate?
The InChIKey is AKYGAWIOIGTSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2,3)9-16-11(15)8-7-10(14)13(4,5)6/h7-9H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate?
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate has a molecular weight of 228.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 90394220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).