1-pentoxy-4-(4-pentoxyphenyl)benzene

C22H30O2 — CID 629825

IUPAC1-pentoxy-4-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C22H30O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3
InChIKeyXTKHESQIKTWMCD-UHFFFAOYSA-N
MW326.48 g/mol
LogP6.49
Rot. Bonds11

About 1-pentoxy-4-(4-pentoxyphenyl)benzene

1-pentoxy-4-(4-pentoxyphenyl)benzene (PubChem CID 629825) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-pentoxy-4-(4-pentoxyphenyl)benzene.

Molecular Properties

Compound Name1-pentoxy-4-(4-pentoxyphenyl)benzene
PubChem CID629825
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-pentoxy-4-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C22H30O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3
InChIKeyXTKHESQIKTWMCD-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-(4-pentoxyphenyl)benzene?
The IUPAC name of 1-pentoxy-4-(4-pentoxyphenyl)benzene (CID 629825) is 1-pentoxy-4-(4-pentoxyphenyl)benzene.
What is the SMILES notation for 1-pentoxy-4-(4-pentoxyphenyl)benzene?
The canonical SMILES for 1-pentoxy-4-(4-pentoxyphenyl)benzene is CCCCCOc1ccc(-c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of 1-pentoxy-4-(4-pentoxyphenyl)benzene?
The InChIKey is XTKHESQIKTWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3.
What are the key properties of 1-pentoxy-4-(4-pentoxyphenyl)benzene?
1-pentoxy-4-(4-pentoxyphenyl)benzene has a molecular weight of 326.48 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-(4-pentoxyphenyl)benzene is sourced from PubChem (CID 629825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).