4-(4-heptylphenyl)-4-oxobutanoic acid

C17H24O3 — CID 2801472

IUPAC4-(4-heptylphenyl)-4-oxobutanoic acid
SMILESCCCCCCCc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17(19)20/h8-11H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyLRAJLMGRXDVQNP-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.25
Rot. Bonds10

About 4-(4-heptylphenyl)-4-oxobutanoic acid

4-(4-heptylphenyl)-4-oxobutanoic acid (PubChem CID 2801472) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(4-heptylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-heptylphenyl)-4-oxobutanoic acid
PubChem CID2801472
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-(4-heptylphenyl)-4-oxobutanoic acid
SMILESCCCCCCCc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17(19)20/h8-11H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyLRAJLMGRXDVQNP-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

7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
3-(dimethylamino)-1-(4-pentylphenyl)propan-1-one
CID 3951967
5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
CID 10741308
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-heptylphenyl)-4-oxobutanoic acid (CID 2801472) is 4-(4-heptylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-heptylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-heptylphenyl)-4-oxobutanoic acid is CCCCCCCc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-heptylphenyl)-4-oxobutanoic acid?
The InChIKey is LRAJLMGRXDVQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17(19)20/h8-11H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of 4-(4-heptylphenyl)-4-oxobutanoic acid?
4-(4-heptylphenyl)-4-oxobutanoic 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 4-(4-heptylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2801472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).