3,4-diphenylhexanoic acid

C18H20O2 — CID 153127747

IUPAC3,4-diphenylhexanoic acid
SMILESCCC(c1ccccc1)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H20O2/c1-2-16(14-9-5-3-6-10-14)17(13-18(19)20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H,19,20)
InChIKeyVWCQZKOFRJVYPQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.44
Rot. Bonds6

About 3,4-diphenylhexanoic acid

3,4-diphenylhexanoic acid (PubChem CID 153127747) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3,4-diphenylhexanoic acid.

Molecular Properties

Compound Name3,4-diphenylhexanoic acid
PubChem CID153127747
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3,4-diphenylhexanoic acid
SMILESCCC(c1ccccc1)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H20O2/c1-2-16(14-9-5-3-6-10-14)17(13-18(19)20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H,19,20)
InChIKeyVWCQZKOFRJVYPQ-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-3-phenylpentanoic acid
CID 3249521
ethane;3-phenylpentanoic acid
CID 142147200
4-(methylamino)-3-phenylpentanoic acid;hydrochloride
CID 13300364
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
3-ethyl-4-phenylpentanoic acid
CID 57075927
2-ethyl-3-phenylpentanamide
CID 59893710
[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium
CID 91928909
2-phenylbutanedioic acid
CID 161009404
(2S)-3-phenylpentan-2-ol
CID 45048673
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenylhexanoic acid?
The IUPAC name of 3,4-diphenylhexanoic acid (CID 153127747) is 3,4-diphenylhexanoic acid.
What is the SMILES notation for 3,4-diphenylhexanoic acid?
The canonical SMILES for 3,4-diphenylhexanoic acid is CCC(c1ccccc1)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3,4-diphenylhexanoic acid?
The InChIKey is VWCQZKOFRJVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-16(14-9-5-3-6-10-14)17(13-18(19)20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H,19,20).
What are the key properties of 3,4-diphenylhexanoic acid?
3,4-diphenylhexanoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenylhexanoic acid is sourced from PubChem (CID 153127747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).