3,3-dimethyl-1-(3-methylbutoxy)butan-2-one

C11H22O2 — CID 43798560

IUPAC3,3-dimethyl-1-(3-methylbutoxy)butan-2-one
SMILESCC(C)CCOCC(=O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-9(2)6-7-13-8-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyKPCADQARDLTURH-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.66
Rot. Bonds5

About 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one

3,3-dimethyl-1-(3-methylbutoxy)butan-2-one (PubChem CID 43798560) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylbutoxy)butan-2-one
PubChem CID43798560
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3,3-dimethyl-1-(3-methylbutoxy)butan-2-one
SMILESCC(C)CCOCC(=O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-9(2)6-7-13-8-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyKPCADQARDLTURH-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one (CID 43798560) is 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one is CC(C)CCOCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one?
The InChIKey is KPCADQARDLTURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-9(2)6-7-13-8-10(12)11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one?
3,3-dimethyl-1-(3-methylbutoxy)butan-2-one has a molecular weight of 186.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylbutoxy)butan-2-one is sourced from PubChem (CID 43798560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).