7-(4-butylphenyl)-7-oxoheptanoic acid

C17H24O3 — CID 24727167

IUPAC7-(4-butylphenyl)-7-oxoheptanoic acid
SMILESCCCCc1ccc(C(=O)CCCCCC(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-2-3-7-14-10-12-15(13-11-14)16(18)8-5-4-6-9-17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
InChIKeyHJBJCPHBOYLQCE-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.25
Rot. Bonds10

About 7-(4-butylphenyl)-7-oxoheptanoic acid

7-(4-butylphenyl)-7-oxoheptanoic acid (PubChem CID 24727167) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 7-(4-butylphenyl)-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(4-butylphenyl)-7-oxoheptanoic acid
PubChem CID24727167
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name7-(4-butylphenyl)-7-oxoheptanoic acid
SMILESCCCCc1ccc(C(=O)CCCCCC(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-2-3-7-14-10-12-15(13-11-14)16(18)8-5-4-6-9-17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
InChIKeyHJBJCPHBOYLQCE-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.25
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

4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919

Frequently Asked Questions

What is the IUPAC name of 7-(4-butylphenyl)-7-oxoheptanoic acid?
The IUPAC name of 7-(4-butylphenyl)-7-oxoheptanoic acid (CID 24727167) is 7-(4-butylphenyl)-7-oxoheptanoic acid.
What is the SMILES notation for 7-(4-butylphenyl)-7-oxoheptanoic acid?
The canonical SMILES for 7-(4-butylphenyl)-7-oxoheptanoic acid is CCCCc1ccc(C(=O)CCCCCC(=O)O)cc1.
What is the InChIKey of 7-(4-butylphenyl)-7-oxoheptanoic acid?
The InChIKey is HJBJCPHBOYLQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-7-14-10-12-15(13-11-14)16(18)8-5-4-6-9-17(19)20/h10-13H,2-9H2,1H3,(H,19,20).
What are the key properties of 7-(4-butylphenyl)-7-oxoheptanoic acid?
7-(4-butylphenyl)-7-oxoheptanoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butylphenyl)-7-oxoheptanoic acid is sourced from PubChem (CID 24727167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).