methyl 2,2-dimethyl-5-oxohexanoate

C9H16O3 — CID 10855957

IUPACmethyl 2,2-dimethyl-5-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(C)=O
InChIInChI=1S/C9H16O3/c1-7(10)5-6-9(2,3)8(11)12-4/h5-6H2,1-4H3
InChIKeySVPIFZUBEVBZOZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds4

About methyl 2,2-dimethyl-5-oxohexanoate

methyl 2,2-dimethyl-5-oxohexanoate (PubChem CID 10855957) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxohexanoate
PubChem CID10855957
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2,2-dimethyl-5-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(C)=O
InChIInChI=1S/C9H16O3/c1-7(10)5-6-9(2,3)8(11)12-4/h5-6H2,1-4H3
InChIKeySVPIFZUBEVBZOZ-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxohexanoate?
The IUPAC name of methyl 2,2-dimethyl-5-oxohexanoate (CID 10855957) is methyl 2,2-dimethyl-5-oxohexanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxohexanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxohexanoate is COC(=O)C(C)(C)CCC(C)=O.
What is the InChIKey of methyl 2,2-dimethyl-5-oxohexanoate?
The InChIKey is SVPIFZUBEVBZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)5-6-9(2,3)8(11)12-4/h5-6H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-5-oxohexanoate?
methyl 2,2-dimethyl-5-oxohexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxohexanoate is sourced from PubChem (CID 10855957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).