4-[2-(3-methylbutyl)phenyl]butan-2-one

C15H22O — CID 155189066

IUPAC4-[2-(3-methylbutyl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccccc1CCC(C)C
InChIInChI=1S/C15H22O/c1-12(2)8-10-14-6-4-5-7-15(14)11-9-13(3)16/h4-7,12H,8-11H2,1-3H3
InChIKeyIQAJHGKVZKQZGF-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.80
Rot. Bonds6

About 4-[2-(3-methylbutyl)phenyl]butan-2-one

4-[2-(3-methylbutyl)phenyl]butan-2-one (PubChem CID 155189066) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-[2-(3-methylbutyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2-(3-methylbutyl)phenyl]butan-2-one
PubChem CID155189066
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4-[2-(3-methylbutyl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccccc1CCC(C)C
InChIInChI=1S/C15H22O/c1-12(2)8-10-14-6-4-5-7-15(14)11-9-13(3)16/h4-7,12H,8-11H2,1-3H3
InChIKeyIQAJHGKVZKQZGF-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutyl)phenyl]butan-2-one?
The IUPAC name of 4-[2-(3-methylbutyl)phenyl]butan-2-one (CID 155189066) is 4-[2-(3-methylbutyl)phenyl]butan-2-one.
What is the SMILES notation for 4-[2-(3-methylbutyl)phenyl]butan-2-one?
The canonical SMILES for 4-[2-(3-methylbutyl)phenyl]butan-2-one is CC(=O)CCc1ccccc1CCC(C)C.
What is the InChIKey of 4-[2-(3-methylbutyl)phenyl]butan-2-one?
The InChIKey is IQAJHGKVZKQZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-12(2)8-10-14-6-4-5-7-15(14)11-9-13(3)16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 4-[2-(3-methylbutyl)phenyl]butan-2-one?
4-[2-(3-methylbutyl)phenyl]butan-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutyl)phenyl]butan-2-one is sourced from PubChem (CID 155189066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).