6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid

C20H22O3 — CID 23503105

IUPAC6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
SMILESCCc1ccc(-c2ccc(C(=O)CCCCC(=O)O)cc2)cc1
InChIInChI=1S/C20H22O3/c1-2-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(21)5-3-4-6-20(22)23/h7-14H,2-6H2,1H3,(H,22,23)
InChIKeyJCXRZPBEFBPPCV-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.74
Rot. Bonds8

About 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid

6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid (PubChem CID 23503105) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
PubChem CID23503105
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
SMILESCCc1ccc(-c2ccc(C(=O)CCCCC(=O)O)cc2)cc1
InChIInChI=1S/C20H22O3/c1-2-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(21)5-3-4-6-20(22)23/h7-14H,2-6H2,1H3,(H,22,23)
InChIKeyJCXRZPBEFBPPCV-UHFFFAOYSA-N
XLogP4.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
3-(4-ethylanilino)-1-(4-phenylphenyl)propan-1-one
CID 4097731
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid?
The IUPAC name of 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid (CID 23503105) is 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid?
The canonical SMILES for 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid is CCc1ccc(-c2ccc(C(=O)CCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid?
The InChIKey is JCXRZPBEFBPPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(21)5-3-4-6-20(22)23/h7-14H,2-6H2,1H3,(H,22,23).
What are the key properties of 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid?
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid is sourced from PubChem (CID 23503105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).