4-(5-phenylhexan-3-yl)benzoic acid

C19H22O2 — CID 20813389

IUPAC4-(5-phenylhexan-3-yl)benzoic acid
SMILESCCC(CC(C)c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22O2/c1-3-15(13-14(2)16-7-5-4-6-8-16)17-9-11-18(12-10-17)19(20)21/h4-12,14-15H,3,13H2,1-2H3,(H,20,21)
InChIKeyFFFHJKGLJBOECC-UHFFFAOYSA-N
MW282.38 g/mol
LogP5.07
Rot. Bonds6

About 4-(5-phenylhexan-3-yl)benzoic acid

4-(5-phenylhexan-3-yl)benzoic acid (PubChem CID 20813389) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-(5-phenylhexan-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-phenylhexan-3-yl)benzoic acid
PubChem CID20813389
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name4-(5-phenylhexan-3-yl)benzoic acid
SMILESCCC(CC(C)c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22O2/c1-3-15(13-14(2)16-7-5-4-6-8-16)17-9-11-18(12-10-17)19(20)21/h4-12,14-15H,3,13H2,1-2H3,(H,20,21)
InChIKeyFFFHJKGLJBOECC-UHFFFAOYSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
4-(3,11-diphenyltetradecan-7-yl)benzoic acid
CID 134941596
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
4-[(3S,5R)-5-bromo-6-oxohexan-3-yl]benzoic acid
CID 129404396
4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid
CID 129404394
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylhexan-3-yl)benzoic acid?
The IUPAC name of 4-(5-phenylhexan-3-yl)benzoic acid (CID 20813389) is 4-(5-phenylhexan-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-phenylhexan-3-yl)benzoic acid?
The canonical SMILES for 4-(5-phenylhexan-3-yl)benzoic acid is CCC(CC(C)c1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-phenylhexan-3-yl)benzoic acid?
The InChIKey is FFFHJKGLJBOECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-15(13-14(2)16-7-5-4-6-8-16)17-9-11-18(12-10-17)19(20)21/h4-12,14-15H,3,13H2,1-2H3,(H,20,21).
What are the key properties of 4-(5-phenylhexan-3-yl)benzoic acid?
4-(5-phenylhexan-3-yl)benzoic acid has a molecular weight of 282.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylhexan-3-yl)benzoic acid is sourced from PubChem (CID 20813389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).