3-methyl-3-(oxan-4-yl)butan-2-one

C10H18O2 — CID 58834303

IUPAC3-methyl-3-(oxan-4-yl)butan-2-one
SMILESCC(=O)C(C)(C)C1CCOCC1
InChIInChI=1S/C10H18O2/c1-8(11)10(2,3)9-4-6-12-7-5-9/h9H,4-7H2,1-3H3
InChIKeyKRQOWPGRERTDPY-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds2

About 3-methyl-3-(oxan-4-yl)butan-2-one

3-methyl-3-(oxan-4-yl)butan-2-one (PubChem CID 58834303) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methyl-3-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(oxan-4-yl)butan-2-one
PubChem CID58834303
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methyl-3-(oxan-4-yl)butan-2-one
SMILESCC(=O)C(C)(C)C1CCOCC1
InChIInChI=1S/C10H18O2/c1-8(11)10(2,3)9-4-6-12-7-5-9/h9H,4-7H2,1-3H3
InChIKeyKRQOWPGRERTDPY-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(oxan-4-yl)butan-2-one (CID 58834303) is 3-methyl-3-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(oxan-4-yl)butan-2-one is CC(=O)C(C)(C)C1CCOCC1.
What is the InChIKey of 3-methyl-3-(oxan-4-yl)butan-2-one?
The InChIKey is KRQOWPGRERTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(11)10(2,3)9-4-6-12-7-5-9/h9H,4-7H2,1-3H3.
What are the key properties of 3-methyl-3-(oxan-4-yl)butan-2-one?
3-methyl-3-(oxan-4-yl)butan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 58834303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).