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

C12H24O2 — CID 114998670

IUPAC5-methyl-1-(3-methylbutoxy)hexan-3-one
SMILESCC(C)CCOCCC(=O)CC(C)C
InChIInChI=1S/C12H24O2/c1-10(2)5-7-14-8-6-12(13)9-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyGEOSUKARGSCKLK-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.05
Rot. Bonds8

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

5-methyl-1-(3-methylbutoxy)hexan-3-one (PubChem CID 114998670) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 5-methyl-1-(3-methylbutoxy)hexan-3-one.

Molecular Properties

Compound Name5-methyl-1-(3-methylbutoxy)hexan-3-one
PubChem CID114998670
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name5-methyl-1-(3-methylbutoxy)hexan-3-one
SMILESCC(C)CCOCCC(=O)CC(C)C
InChIInChI=1S/C12H24O2/c1-10(2)5-7-14-8-6-12(13)9-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyGEOSUKARGSCKLK-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one
CID 115002299
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
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
1-(3-methylbutoxy)heptan-4-one
CID 61484387

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylbutoxy)hexan-3-one?
The IUPAC name of 5-methyl-1-(3-methylbutoxy)hexan-3-one (CID 114998670) is 5-methyl-1-(3-methylbutoxy)hexan-3-one.
What is the SMILES notation for 5-methyl-1-(3-methylbutoxy)hexan-3-one?
The canonical SMILES for 5-methyl-1-(3-methylbutoxy)hexan-3-one is CC(C)CCOCCC(=O)CC(C)C.
What is the InChIKey of 5-methyl-1-(3-methylbutoxy)hexan-3-one?
The InChIKey is GEOSUKARGSCKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2)5-7-14-8-6-12(13)9-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-methyl-1-(3-methylbutoxy)hexan-3-one?
5-methyl-1-(3-methylbutoxy)hexan-3-one has a molecular weight of 200.32 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylbutoxy)hexan-3-one is sourced from PubChem (CID 114998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).