5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one

C14H26O3 — CID 57139233

IUPAC5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
SMILESCC(C)CC(=O)CCOCCC(=O)CC(C)C
InChIInChI=1S/C14H26O3/c1-11(2)9-13(15)5-7-17-8-6-14(16)10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyASBZKTNCKJUFOI-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.01
Rot. Bonds10

About 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one

5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one (PubChem CID 57139233) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one.

Molecular Properties

Compound Name5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
PubChem CID57139233
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
SMILESCC(C)CC(=O)CCOCCC(=O)CC(C)C
InChIInChI=1S/C14H26O3/c1-11(2)9-13(15)5-7-17-8-6-14(16)10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyASBZKTNCKJUFOI-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.01
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

5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
CID 126752294
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
CID 159838894
5-ethyl-1-propoxyheptan-3-one
CID 105125394
2-methyl-N-[2-[2-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 158884270
2-methyl-10-[2-(7-methyl-5-oxooctoxy)ethoxy]decane-3,7-dione
CID 159032756
3-methyl-N-[4-(4-methyl-3-oxopentoxy)-2-oxobutyl]butanamide
CID 162778888
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one
CID 171541577

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one?
The IUPAC name of 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one (CID 57139233) is 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one.
What is the SMILES notation for 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one?
The canonical SMILES for 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one is CC(C)CC(=O)CCOCCC(=O)CC(C)C.
What is the InChIKey of 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one?
The InChIKey is ASBZKTNCKJUFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-11(2)9-13(15)5-7-17-8-6-14(16)10-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one?
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one is sourced from PubChem (CID 57139233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).