methyl (5R)-5,9-dimethyl-3-oxodecanoate

C13H24O3 — CID 14369249

IUPACmethyl (5R)-5,9-dimethyl-3-oxodecanoate
SMILESCOC(=O)CC(=O)C[C@H](C)CCCC(C)C
InChIInChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-12(14)9-13(15)16-4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyRJSUYKKBZILFOJ-LLVKDONJSA-N
MW228.33 g/mol
LogP2.97
Rot. Bonds8

About methyl (5R)-5,9-dimethyl-3-oxodecanoate

methyl (5R)-5,9-dimethyl-3-oxodecanoate (PubChem CID 14369249) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl (5R)-5,9-dimethyl-3-oxodecanoate.

Molecular Properties

Compound Namemethyl (5R)-5,9-dimethyl-3-oxodecanoate
PubChem CID14369249
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl (5R)-5,9-dimethyl-3-oxodecanoate
SMILESCOC(=O)CC(=O)C[C@H](C)CCCC(C)C
InChIInChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-12(14)9-13(15)16-4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyRJSUYKKBZILFOJ-LLVKDONJSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
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2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
methyl 11-methyl-3-oxododec-6-enoate
CID 71389368
methyl 5-hydroxy-6-methyl-3-oxoheptanoate
CID 11171452
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
methyl 21-methyldocosanoate
CID 14178788
methyl 3-methylnonadecanoate
CID 71374081
dimethyl 3-methylnonadecanedioate
CID 89439795

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5,9-dimethyl-3-oxodecanoate?
The IUPAC name of methyl (5R)-5,9-dimethyl-3-oxodecanoate (CID 14369249) is methyl (5R)-5,9-dimethyl-3-oxodecanoate.
What is the SMILES notation for methyl (5R)-5,9-dimethyl-3-oxodecanoate?
The canonical SMILES for methyl (5R)-5,9-dimethyl-3-oxodecanoate is COC(=O)CC(=O)C[C@H](C)CCCC(C)C.
What is the InChIKey of methyl (5R)-5,9-dimethyl-3-oxodecanoate?
The InChIKey is RJSUYKKBZILFOJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-12(14)9-13(15)16-4/h10-11H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl (5R)-5,9-dimethyl-3-oxodecanoate?
methyl (5R)-5,9-dimethyl-3-oxodecanoate has a molecular weight of 228.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5,9-dimethyl-3-oxodecanoate is sourced from PubChem (CID 14369249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).