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

C11H20O2 — CID 107135364

IUPAC3,3-dimethyl-1-(oxan-3-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCCOC1
InChIInChI=1S/C11H20O2/c1-11(2,3)10(12)7-9-5-4-6-13-8-9/h9H,4-8H2,1-3H3
InChIKeyQIYSRROYOXENPL-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.42
Rot. Bonds2

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

3,3-dimethyl-1-(oxan-3-yl)butan-2-one (PubChem CID 107135364) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxan-3-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxan-3-yl)butan-2-one
PubChem CID107135364
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,3-dimethyl-1-(oxan-3-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCCOC1
InChIInChI=1S/C11H20O2/c1-11(2,3)10(12)7-9-5-4-6-13-8-9/h9H,4-8H2,1-3H3
InChIKeyQIYSRROYOXENPL-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxan-3-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(oxan-3-yl)butan-2-one (CID 107135364) is 3,3-dimethyl-1-(oxan-3-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(oxan-3-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(oxan-3-yl)butan-2-one is CC(C)(C)C(=O)CC1CCCOC1.
What is the InChIKey of 3,3-dimethyl-1-(oxan-3-yl)butan-2-one?
The InChIKey is QIYSRROYOXENPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2,3)10(12)7-9-5-4-6-13-8-9/h9H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(oxan-3-yl)butan-2-one?
3,3-dimethyl-1-(oxan-3-yl)butan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxan-3-yl)butan-2-one is sourced from PubChem (CID 107135364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).