tert-butyl 5-methyl-3-oxononanoate

C14H26O3 — CID 57036646

IUPACtert-butyl 5-methyl-3-oxononanoate
SMILESCCCCC(C)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H26O3/c1-6-7-8-11(2)9-12(15)10-13(16)17-14(3,4)5/h11H,6-10H2,1-5H3
InChIKeyCLTZVIGFJFKFIS-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.50
Rot. Bonds7

About tert-butyl 5-methyl-3-oxononanoate

tert-butyl 5-methyl-3-oxononanoate (PubChem CID 57036646) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-oxononanoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-oxononanoate
PubChem CID57036646
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nametert-butyl 5-methyl-3-oxononanoate
SMILESCCCCC(C)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H26O3/c1-6-7-8-11(2)9-12(15)10-13(16)17-14(3,4)5/h11H,6-10H2,1-5H3
InChIKeyCLTZVIGFJFKFIS-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.50
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

tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
6,10-dimethylpentadecan-8-one
CID 150688801
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
methyl (5R)-5,9-dimethyl-3-oxodecanoate
CID 14369249
sulfanyl 3-methylheptanoate
CID 174963381
5-methyltridecan-7-one
CID 71413449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-oxononanoate?
The IUPAC name of tert-butyl 5-methyl-3-oxononanoate (CID 57036646) is tert-butyl 5-methyl-3-oxononanoate.
What is the SMILES notation for tert-butyl 5-methyl-3-oxononanoate?
The canonical SMILES for tert-butyl 5-methyl-3-oxononanoate is CCCCC(C)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-3-oxononanoate?
The InChIKey is CLTZVIGFJFKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-8-11(2)9-12(15)10-13(16)17-14(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-3-oxononanoate?
tert-butyl 5-methyl-3-oxononanoate has a molecular weight of 242.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-oxononanoate is sourced from PubChem (CID 57036646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).