5-(2,6-dimethyloctoxy)-5-oxopentanoic acid

C15H28O4 — CID 166045696

IUPAC5-(2,6-dimethyloctoxy)-5-oxopentanoic acid
SMILESCCC(C)CCCC(C)COC(=O)CCCC(=O)O
InChIInChI=1S/C15H28O4/c1-4-12(2)7-5-8-13(3)11-19-15(18)10-6-9-14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyUKYLBYXRPAUMQG-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.64
Rot. Bonds11

About 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid

5-(2,6-dimethyloctoxy)-5-oxopentanoic acid (PubChem CID 166045696) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,6-dimethyloctoxy)-5-oxopentanoic acid
PubChem CID166045696
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name5-(2,6-dimethyloctoxy)-5-oxopentanoic acid
SMILESCCC(C)CCCC(C)COC(=O)CCCC(=O)O
InChIInChI=1S/C15H28O4/c1-4-12(2)7-5-8-13(3)11-19-15(18)10-6-9-14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyUKYLBYXRPAUMQG-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-methylbutyl 5-chloro-5-oxopentanoate
CID 91714537
bis(3-methylpentyl) pentanedioate
CID 91706840
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
(18R)-18-methylicosanoic acid
CID 71587706
2,6-dimethyloctyl (Z)-docos-13-enoate
CID 171647483
bis(2-methylpentyl) heptanedioate
CID 91718408
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
2-methylundecyl undecanoate
CID 71429255

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid (CID 166045696) is 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid is CCC(C)CCCC(C)COC(=O)CCCC(=O)O.
What is the InChIKey of 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid?
The InChIKey is UKYLBYXRPAUMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-12(2)7-5-8-13(3)11-19-15(18)10-6-9-14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid?
5-(2,6-dimethyloctoxy)-5-oxopentanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethyloctoxy)-5-oxopentanoic acid is sourced from PubChem (CID 166045696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).