3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one

C11H22O3 — CID 43799168

IUPAC3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
SMILESCC(C)OCCOCC(=O)C(C)(C)C
InChIInChI=1S/C11H22O3/c1-9(2)14-7-6-13-8-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyUCVJAIQISNPDAZ-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.04
Rot. Bonds6

About 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one

3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one (PubChem CID 43799168) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
PubChem CID43799168
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
SMILESCC(C)OCCOCC(=O)C(C)(C)C
InChIInChI=1S/C11H22O3/c1-9(2)14-7-6-13-8-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyUCVJAIQISNPDAZ-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.04
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

3,3-Dimethyl-1-(2-methylpropoxy)butan-2-one
CID 43798763
3-Methyl-1-propan-2-yloxybutan-2-one
CID 12696423
3,3-Dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 14787694
3-Methyl-1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]butan-2-one
CID 20583955
1-[2-(2-Methoxyethoxy)ethoxy]-3-methylbutan-2-one
CID 20589368
1-(2-Methoxyethoxy)-3-methylbutan-2-one
CID 20589369
4-(4,4-Dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpentan-3-one
CID 21197315
1-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 21335635
1-[2-(2-Methoxyethoxy)ethoxy]-3,3-dimethylbutan-2-one
CID 21335636
1-[2-(2-Methoxyethoxy)ethoxy]-4,4-dimethylpentan-2-one
CID 21335637
1-(2-Methoxyethoxy)-3,3-dimethylbutan-2-one
CID 21335639
[1-(4,4-Dimethyl-3-oxopentan-2-yl)oxy-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 22973491

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one (CID 43799168) is 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one is CC(C)OCCOCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one?
The InChIKey is UCVJAIQISNPDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-9(2)14-7-6-13-8-10(12)11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one?
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one has a molecular weight of 202.29 g/mol, XLogP of 2.04, 6 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-propan-2-yloxyethoxy)butan-2-one is sourced from PubChem (CID 43799168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).