3-(4-butoxyphenyl)-4-methylpentan-2-one

C16H24O2 — CID 154210646

IUPAC3-(4-butoxyphenyl)-4-methylpentan-2-one
SMILESCCCCOc1ccc(C(C(C)=O)C(C)C)cc1
InChIInChI=1S/C16H24O2/c1-5-6-11-18-15-9-7-14(8-10-15)16(12(2)3)13(4)17/h7-10,12,16H,5-6,11H2,1-4H3
InChIKeyUHZRIZBQSSAXML-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.19
Rot. Bonds7

About 3-(4-butoxyphenyl)-4-methylpentan-2-one

3-(4-butoxyphenyl)-4-methylpentan-2-one (PubChem CID 154210646) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-4-methylpentan-2-one
PubChem CID154210646
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-(4-butoxyphenyl)-4-methylpentan-2-one
SMILESCCCCOc1ccc(C(C(C)=O)C(C)C)cc1
InChIInChI=1S/C16H24O2/c1-5-6-11-18-15-9-7-14(8-10-15)16(12(2)3)13(4)17/h7-10,12,16H,5-6,11H2,1-4H3
InChIKeyUHZRIZBQSSAXML-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-butoxyphenyl)-4-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-decoxyphenyl)-1-(hydroxyamino)propan-2-one
CID 57319067
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
acetic acid;butoxybenzene
CID 162338086
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea
CID 19804452
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-4-methylpentan-2-one?
The IUPAC name of 3-(4-butoxyphenyl)-4-methylpentan-2-one (CID 154210646) is 3-(4-butoxyphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-4-methylpentan-2-one?
The canonical SMILES for 3-(4-butoxyphenyl)-4-methylpentan-2-one is CCCCOc1ccc(C(C(C)=O)C(C)C)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-4-methylpentan-2-one?
The InChIKey is UHZRIZBQSSAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-11-18-15-9-7-14(8-10-15)16(12(2)3)13(4)17/h7-10,12,16H,5-6,11H2,1-4H3.
What are the key properties of 3-(4-butoxyphenyl)-4-methylpentan-2-one?
3-(4-butoxyphenyl)-4-methylpentan-2-one has a molecular weight of 248.37 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 154210646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).