5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one

C13H24O3 — CID 164708062

IUPAC5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
SMILESCC(C)CC(=O)CCOCC(=O)CC(C)C
InChIInChI=1S/C13H24O3/c1-10(2)7-12(14)5-6-16-9-13(15)8-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyZEMQKZYOGYVDJD-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.62
Rot. Bonds9

About 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one

5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one (PubChem CID 164708062) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one.

Molecular Properties

Compound Name5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
PubChem CID164708062
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
SMILESCC(C)CC(=O)CCOCC(=O)CC(C)C
InChIInChI=1S/C13H24O3/c1-10(2)7-12(14)5-6-16-9-13(15)8-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyZEMQKZYOGYVDJD-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
CID 126752294
2-[2-(4-methyl-2-oxopentoxy)ethoxy]-N-propan-2-ylacetamide
CID 163605057
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
1-methoxy-4-methylpentan-2-one
CID 13108539
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
1-(2-aminoethoxy)-5-methylhexan-2-one
CID 116590814
1-[2-(2-methylpropoxy)ethoxy]pentan-2-one
CID 106448350
9-bromo-2-methylnonan-4-one
CID 173106418
3-methyl-N-[2-(2-oxobutoxy)ethyl]butanamide
CID 155077240

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one?
The IUPAC name of 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one (CID 164708062) is 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one.
What is the SMILES notation for 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one?
The canonical SMILES for 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one is CC(C)CC(=O)CCOCC(=O)CC(C)C.
What is the InChIKey of 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one?
The InChIKey is ZEMQKZYOGYVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)7-12(14)5-6-16-9-13(15)8-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one?
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one is sourced from PubChem (CID 164708062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).