4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid

C25H30O5 — CID 91806985

IUPAC4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)CC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H30O5/c1-2-3-4-5-6-7-8-19-9-15-23(16-10-19)30-18-22(26)17-24(27)20-11-13-21(14-12-20)25(28)29/h9-16H,2-8,17-18H2,1H3,(H,28,29)
InChIKeySOWDFERVHCQSLD-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.51
Rot. Bonds14

About 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid

4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid (PubChem CID 91806985) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
PubChem CID91806985
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)CC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H30O5/c1-2-3-4-5-6-7-8-19-9-15-23(16-10-19)30-18-22(26)17-24(27)20-11-13-21(14-12-20)25(28)29/h9-16H,2-8,17-18H2,1H3,(H,28,29)
InChIKeySOWDFERVHCQSLD-UHFFFAOYSA-N
XLogP5.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-octylphenoxy)acetic acid
CID 27145
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
4-bromo-1-(4-nonylphenyl)butane-1,3-dione
CID 175385508
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
4-(4-dodecylphenyl)benzoic acid
CID 3092136
2-(4-nonylphenoxy)acetamide
CID 54388059
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
The IUPAC name of 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid (CID 91806985) is 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
The canonical SMILES for 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid is CCCCCCCCc1ccc(OCC(=O)CC(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
The InChIKey is SOWDFERVHCQSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-2-3-4-5-6-7-8-19-9-15-23(16-10-19)30-18-22(26)17-24(27)20-11-13-21(14-12-20)25(28)29/h9-16H,2-8,17-18H2,1H3,(H,28,29).
What are the key properties of 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid is sourced from PubChem (CID 91806985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).