1-butoxy-5-phenylpentan-3-one

C15H22O2 — CID 115002097

IUPAC1-butoxy-5-phenylpentan-3-one
SMILESCCCCOCCC(=O)CCc1ccccc1
InChIInChI=1S/C15H22O2/c1-2-3-12-17-13-11-15(16)10-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKeyYIKZFXQMBMJBNE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.40
Rot. Bonds9

About 1-butoxy-5-phenylpentan-3-one

1-butoxy-5-phenylpentan-3-one (PubChem CID 115002097) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-butoxy-5-phenylpentan-3-one.

Molecular Properties

Compound Name1-butoxy-5-phenylpentan-3-one
PubChem CID115002097
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-butoxy-5-phenylpentan-3-one
SMILESCCCCOCCC(=O)CCc1ccccc1
InChIInChI=1S/C15H22O2/c1-2-3-12-17-13-11-15(16)10-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKeyYIKZFXQMBMJBNE-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3-phenylpropoxy)butan-2-one
CID 135222288
1-phenylnonane-3,5-dione
CID 14763643
10-butoxydecylbenzene
CID 151496754
2-pentoxyethylbenzene
CID 3022447
4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223
butyl acetate;4-phenylbutan-2-one
CID 174875943
acetic acid;butoxymethylbenzene
CID 139463153
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
2-(butoxymethoxy)ethylbenzene
CID 14640423
5-pentoxypentylbenzene
CID 19046566
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
CID 139293115

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-5-phenylpentan-3-one?
The IUPAC name of 1-butoxy-5-phenylpentan-3-one (CID 115002097) is 1-butoxy-5-phenylpentan-3-one.
What is the SMILES notation for 1-butoxy-5-phenylpentan-3-one?
The canonical SMILES for 1-butoxy-5-phenylpentan-3-one is CCCCOCCC(=O)CCc1ccccc1.
What is the InChIKey of 1-butoxy-5-phenylpentan-3-one?
The InChIKey is YIKZFXQMBMJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-2-3-12-17-13-11-15(16)10-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3.
What are the key properties of 1-butoxy-5-phenylpentan-3-one?
1-butoxy-5-phenylpentan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-5-phenylpentan-3-one is sourced from PubChem (CID 115002097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).