3-methylpentan-2-one;oxolane

C10H20O2 — CID 67724312

IUPAC3-methylpentan-2-one;oxolane
SMILESC1CCOC1.CCC(C)C(C)=O
InChIInChI=1S/C6H12O.C4H8O/c1-4-5(2)6(3)7;1-2-4-5-3-1/h5H,4H2,1-3H3;1-4H2
InChIKeyXLQRYQSEJSKJLP-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds2

About 3-methylpentan-2-one;oxolane

3-methylpentan-2-one;oxolane (PubChem CID 67724312) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methylpentan-2-one;oxolane.

Molecular Properties

Compound Name3-methylpentan-2-one;oxolane
PubChem CID67724312
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methylpentan-2-one;oxolane
SMILESC1CCOC1.CCC(C)C(C)=O
InChIInChI=1S/C6H12O.C4H8O/c1-4-5(2)6(3)7;1-2-4-5-3-1/h5H,4H2,1-3H3;1-4H2
InChIKeyXLQRYQSEJSKJLP-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
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-methylpentan-2-one;oxolane?
The IUPAC name of 3-methylpentan-2-one;oxolane (CID 67724312) is 3-methylpentan-2-one;oxolane.
What is the SMILES notation for 3-methylpentan-2-one;oxolane?
The canonical SMILES for 3-methylpentan-2-one;oxolane is C1CCOC1.CCC(C)C(C)=O.
What is the InChIKey of 3-methylpentan-2-one;oxolane?
The InChIKey is XLQRYQSEJSKJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C4H8O/c1-4-5(2)6(3)7;1-2-4-5-3-1/h5H,4H2,1-3H3;1-4H2.
What are the key properties of 3-methylpentan-2-one;oxolane?
3-methylpentan-2-one;oxolane has a molecular weight of 172.27 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-methylpentan-2-one;oxolane is sourced from PubChem (CID 67724312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).