methyl 3-methyl-4-oxoundecanoate

C13H24O3 — CID 13301938

IUPACmethyl 3-methyl-4-oxoundecanoate
SMILESCCCCCCCC(=O)C(C)CC(=O)OC
InChIInChI=1S/C13H24O3/c1-4-5-6-7-8-9-12(14)11(2)10-13(15)16-3/h11H,4-10H2,1-3H3
InChIKeyBBPYSGQGLXCJTB-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.12
Rot. Bonds9

About methyl 3-methyl-4-oxoundecanoate

methyl 3-methyl-4-oxoundecanoate (PubChem CID 13301938) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 3-methyl-4-oxoundecanoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxoundecanoate
PubChem CID13301938
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 3-methyl-4-oxoundecanoate
SMILESCCCCCCCC(=O)C(C)CC(=O)OC
InChIInChI=1S/C13H24O3/c1-4-5-6-7-8-9-12(14)11(2)10-13(15)16-3/h11H,4-10H2,1-3H3
InChIKeyBBPYSGQGLXCJTB-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

15-methyltriacontane-14,17-dione
CID 57233805
3-methyl-4-oxopentadecanoic acid
CID 58687449
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
methyl (3R)-3-methyl-5-oxoundecanoate
CID 13198418
methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
1-methoxy-3-methyltridecan-4-one
CID 115807260
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxoundecanoate?
The IUPAC name of methyl 3-methyl-4-oxoundecanoate (CID 13301938) is methyl 3-methyl-4-oxoundecanoate.
What is the SMILES notation for methyl 3-methyl-4-oxoundecanoate?
The canonical SMILES for methyl 3-methyl-4-oxoundecanoate is CCCCCCCC(=O)C(C)CC(=O)OC.
What is the InChIKey of methyl 3-methyl-4-oxoundecanoate?
The InChIKey is BBPYSGQGLXCJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-5-6-7-8-9-12(14)11(2)10-13(15)16-3/h11H,4-10H2,1-3H3.
What are the key properties of methyl 3-methyl-4-oxoundecanoate?
methyl 3-methyl-4-oxoundecanoate has a molecular weight of 228.33 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxoundecanoate is sourced from PubChem (CID 13301938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).