1-pentoxybutylbenzene

C15H24O — CID 173061669

IUPAC1-pentoxybutylbenzene
SMILESCCCCCOC(CCC)c1ccccc1
InChIInChI=1S/C15H24O/c1-3-5-9-13-16-15(10-4-2)14-11-7-6-8-12-14/h6-8,11-12,15H,3-5,9-10,13H2,1-2H3
InChIKeyFFLYOHSOZRWCSE-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.73
Rot. Bonds8

About 1-pentoxybutylbenzene

1-pentoxybutylbenzene (PubChem CID 173061669) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-pentoxybutylbenzene.

Molecular Properties

Compound Name1-pentoxybutylbenzene
PubChem CID173061669
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-pentoxybutylbenzene
SMILESCCCCCOC(CCC)c1ccccc1
InChIInChI=1S/C15H24O/c1-3-5-9-13-16-15(10-4-2)14-11-7-6-8-12-14/h6-8,11-12,15H,3-5,9-10,13H2,1-2H3
InChIKeyFFLYOHSOZRWCSE-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-pentoxybutylbenzene 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-dodecoxyhexylbenzene
CID 174774790
1-pentoxypropylbenzene
CID 57033372
3-butoxy-3-phenylpropan-1-amine
CID 114998461
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
3-pentoxy-3-phenylpropanenitrile
CID 67356986
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
1-(2-methoxyethoxy)pentylbenzene
CID 10977044
2-[2-[2-(1-phenylbutoxy)ethoxy]ethoxy]ethanol
CID 139655568
3-heptoxy-3-phenylpropanenitrile
CID 115002608
3-hexoxy-3-phenylpropanenitrile
CID 115002769
1-ethoxydecylbenzene
CID 71423896

Frequently Asked Questions

What is the IUPAC name of 1-pentoxybutylbenzene?
The IUPAC name of 1-pentoxybutylbenzene (CID 173061669) is 1-pentoxybutylbenzene.
What is the SMILES notation for 1-pentoxybutylbenzene?
The canonical SMILES for 1-pentoxybutylbenzene is CCCCCOC(CCC)c1ccccc1.
What is the InChIKey of 1-pentoxybutylbenzene?
The InChIKey is FFLYOHSOZRWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-3-5-9-13-16-15(10-4-2)14-11-7-6-8-12-14/h6-8,11-12,15H,3-5,9-10,13H2,1-2H3.
What are the key properties of 1-pentoxybutylbenzene?
1-pentoxybutylbenzene has a molecular weight of 220.36 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxybutylbenzene is sourced from PubChem (CID 173061669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).