methyl 5,5-dimethyl-9-oxodecanoate

C13H24O3 — CID 549826

IUPACmethyl 5,5-dimethyl-9-oxodecanoate
SMILESCOC(=O)CCCC(C)(C)CCCC(C)=O
InChIInChI=1S/C13H24O3/c1-11(14)7-5-9-13(2,3)10-6-8-12(15)16-4/h5-10H2,1-4H3
InChIKeyRGRPOWPMCIEYTE-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.12
Rot. Bonds8

About methyl 5,5-dimethyl-9-oxodecanoate

methyl 5,5-dimethyl-9-oxodecanoate (PubChem CID 549826) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 5,5-dimethyl-9-oxodecanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-9-oxodecanoate
PubChem CID549826
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 5,5-dimethyl-9-oxodecanoate
SMILESCOC(=O)CCCC(C)(C)CCCC(C)=O
InChIInChI=1S/C13H24O3/c1-11(14)7-5-9-13(2,3)10-6-8-12(15)16-4/h5-10H2,1-4H3
InChIKeyRGRPOWPMCIEYTE-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 6,6-dimethylheptanoate
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CID 157451764

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-9-oxodecanoate?
The IUPAC name of methyl 5,5-dimethyl-9-oxodecanoate (CID 549826) is methyl 5,5-dimethyl-9-oxodecanoate.
What is the SMILES notation for methyl 5,5-dimethyl-9-oxodecanoate?
The canonical SMILES for methyl 5,5-dimethyl-9-oxodecanoate is COC(=O)CCCC(C)(C)CCCC(C)=O.
What is the InChIKey of methyl 5,5-dimethyl-9-oxodecanoate?
The InChIKey is RGRPOWPMCIEYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(14)7-5-9-13(2,3)10-6-8-12(15)16-4/h5-10H2,1-4H3.
What are the key properties of methyl 5,5-dimethyl-9-oxodecanoate?
methyl 5,5-dimethyl-9-oxodecanoate has a molecular weight of 228.33 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-9-oxodecanoate is sourced from PubChem (CID 549826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).