1-benzyl-4-heptoxybenzene

C20H26O — CID 14353132

IUPAC1-benzyl-4-heptoxybenzene
SMILESCCCCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H26O/c1-2-3-4-5-9-16-21-20-14-12-19(13-15-20)17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3
InChIKeyOEYNHYTUESUSJT-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.63
Rot. Bonds9

About 1-benzyl-4-heptoxybenzene

1-benzyl-4-heptoxybenzene (PubChem CID 14353132) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-benzyl-4-heptoxybenzene.

Molecular Properties

Compound Name1-benzyl-4-heptoxybenzene
PubChem CID14353132
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-benzyl-4-heptoxybenzene
SMILESCCCCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H26O/c1-2-3-4-5-9-16-21-20-14-12-19(13-15-20)17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3
InChIKeyOEYNHYTUESUSJT-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-benzyl-4-heptoxybenzene?
The IUPAC name of 1-benzyl-4-heptoxybenzene (CID 14353132) is 1-benzyl-4-heptoxybenzene.
What is the SMILES notation for 1-benzyl-4-heptoxybenzene?
The canonical SMILES for 1-benzyl-4-heptoxybenzene is CCCCCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-heptoxybenzene?
The InChIKey is OEYNHYTUESUSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-2-3-4-5-9-16-21-20-14-12-19(13-15-20)17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3.
What are the key properties of 1-benzyl-4-heptoxybenzene?
1-benzyl-4-heptoxybenzene has a molecular weight of 282.43 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-heptoxybenzene is sourced from PubChem (CID 14353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).