4-phenylhexan-3-ylbenzene

C18H22 — CID 521817

IUPAC4-phenylhexan-3-ylbenzene
SMILESCCC(c1ccccc1)C(CC)c1ccccc1
InChIInChI=1S/C18H22/c1-3-17(15-11-7-5-8-12-15)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyJTJWVUQPSOFEPZ-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.37
Rot. Bonds5

About 4-phenylhexan-3-ylbenzene

4-phenylhexan-3-ylbenzene (PubChem CID 521817) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-phenylhexan-3-ylbenzene.

Molecular Properties

Compound Name4-phenylhexan-3-ylbenzene
PubChem CID521817
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name4-phenylhexan-3-ylbenzene
SMILESCCC(c1ccccc1)C(CC)c1ccccc1
InChIInChI=1S/C18H22/c1-3-17(15-11-7-5-8-12-15)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyJTJWVUQPSOFEPZ-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-phenylhexan-3-ylbenzene?
The IUPAC name of 4-phenylhexan-3-ylbenzene (CID 521817) is 4-phenylhexan-3-ylbenzene.
What is the SMILES notation for 4-phenylhexan-3-ylbenzene?
The canonical SMILES for 4-phenylhexan-3-ylbenzene is CCC(c1ccccc1)C(CC)c1ccccc1.
What is the InChIKey of 4-phenylhexan-3-ylbenzene?
The InChIKey is JTJWVUQPSOFEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22/c1-3-17(15-11-7-5-8-12-15)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of 4-phenylhexan-3-ylbenzene?
4-phenylhexan-3-ylbenzene has a molecular weight of 238.37 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylhexan-3-ylbenzene is sourced from PubChem (CID 521817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).