1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one

C12H24O3 — CID 43800229

IUPAC1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
SMILESCCCCOCCOCC(=O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-14-8-9-15-10-11(13)12(2,3)4/h5-10H2,1-4H3
InChIKeyAUGMXSLANVPIJL-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.43
Rot. Bonds8

About 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one

1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one (PubChem CID 43800229) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
PubChem CID43800229
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
SMILESCCCCOCCOCC(=O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-14-8-9-15-10-11(13)12(2,3)4/h5-10H2,1-4H3
InChIKeyAUGMXSLANVPIJL-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.43
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)-4,4-dimethylpentan-3-one
CID 88916536
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
CID 169040434
1-(2-ethoxyethoxy)-3,3-dimethylbutan-2-one;methane
CID 158371084
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
methyl 2-(2-butoxyethoxy)acetate
CID 21093221
1-butoxybutane;propan-2-one
CID 18424800
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium
CID 87066933

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one (CID 43800229) is 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one is CCCCOCCOCC(=O)C(C)(C)C.
What is the InChIKey of 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one?
The InChIKey is AUGMXSLANVPIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-14-8-9-15-10-11(13)12(2,3)4/h5-10H2,1-4H3.
What are the key properties of 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one?
1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 43800229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).