anisole;butan-2-one

C11H16O2 — CID 67379528

IUPACanisole;butan-2-one
SMILESCCC(C)=O.COc1ccccc1
InChIInChI=1S/C7H8O.C4H8O/c1-8-7-5-3-2-4-6-7;1-3-4(2)5/h2-6H,1H3;3H2,1-2H3
InChIKeyLPBNLHQGBCOYOT-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.68
Rot. Bonds2

About anisole;butan-2-one

anisole;butan-2-one (PubChem CID 67379528) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is anisole;butan-2-one.

Molecular Properties

Compound Nameanisole;butan-2-one
PubChem CID67379528
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameanisole;butan-2-one
SMILESCCC(C)=O.COc1ccccc1
InChIInChI=1S/C7H8O.C4H8O/c1-8-7-5-3-2-4-6-7;1-3-4(2)5/h2-6H,1H3;3H2,1-2H3
InChIKeyLPBNLHQGBCOYOT-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of anisole;butan-2-one?
The IUPAC name of anisole;butan-2-one (CID 67379528) is anisole;butan-2-one.
What is the SMILES notation for anisole;butan-2-one?
The canonical SMILES for anisole;butan-2-one is CCC(C)=O.COc1ccccc1.
What is the InChIKey of anisole;butan-2-one?
The InChIKey is LPBNLHQGBCOYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C4H8O/c1-8-7-5-3-2-4-6-7;1-3-4(2)5/h2-6H,1H3;3H2,1-2H3.
What are the key properties of anisole;butan-2-one?
anisole;butan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;butan-2-one is sourced from PubChem (CID 67379528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).