3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one

C11H20O3 — CID 10976504

IUPAC3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one
SMILESCC(C)(C)C(=O)COC1CCCCO1
InChIInChI=1S/C11H20O3/c1-11(2,3)9(12)8-14-10-6-4-5-7-13-10/h10H,4-8H2,1-3H3
InChIKeyXOJCMOHCIOVQNT-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds3

About 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one

3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one (PubChem CID 10976504) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one
PubChem CID10976504
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one
SMILESCC(C)(C)C(=O)COC1CCCCO1
InChIInChI=1S/C11H20O3/c1-11(2,3)9(12)8-14-10-6-4-5-7-13-10/h10H,4-8H2,1-3H3
InChIKeyXOJCMOHCIOVQNT-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one (CID 10976504) is 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one is CC(C)(C)C(=O)COC1CCCCO1.
What is the InChIKey of 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one?
The InChIKey is XOJCMOHCIOVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-11(2,3)9(12)8-14-10-6-4-5-7-13-10/h10H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one?
3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxan-2-yloxy)butan-2-one is sourced from PubChem (CID 10976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).