3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one

C14H28O3 — CID 169040434

IUPAC3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
SMILESCC(C)CCCOCCOCC(=O)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-12(2)7-6-8-16-9-10-17-11-13(15)14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyGHEZUUCFACVGMO-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.07
Rot. Bonds9

About 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one

3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one (PubChem CID 169040434) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
PubChem CID169040434
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
SMILESCC(C)CCCOCCOCC(=O)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-12(2)7-6-8-16-9-10-17-11-13(15)14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyGHEZUUCFACVGMO-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.07
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

1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]-N-(4-methylpentyl)acetamide
CID 166012960
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
1-(2-ethoxyethoxy)-3,3-dimethylbutan-2-one;methane
CID 158371084
tert-butyl 2-[3-(6-methylheptoxy)propoxy]acetate
CID 167404760
5-(4-methylpentoxy)pentan-2-one
CID 43793745
3,3-dimethyl-1-[2-(propan-2-ylamino)ethoxy]butan-2-one
CID 155040585

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one (CID 169040434) is 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one is CC(C)CCCOCCOCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one?
The InChIKey is GHEZUUCFACVGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-12(2)7-6-8-16-9-10-17-11-13(15)14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one?
3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one has a molecular weight of 244.37 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one is sourced from PubChem (CID 169040434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).