3-(4-hexoxyphenyl)-3-oxopropanoic acid

C15H20O4 — CID 170886905

IUPAC3-(4-hexoxyphenyl)-3-oxopropanoic acid
SMILESCCCCCCOc1ccc(C(=O)CC(=O)O)cc1
InChIInChI=1S/C15H20O4/c1-2-3-4-5-10-19-13-8-6-12(7-9-13)14(16)11-15(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyWPKQJPQHSYTKRQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.30
Rot. Bonds9

About 3-(4-hexoxyphenyl)-3-oxopropanoic acid

3-(4-hexoxyphenyl)-3-oxopropanoic acid (PubChem CID 170886905) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(4-hexoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-hexoxyphenyl)-3-oxopropanoic acid
PubChem CID170886905
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(4-hexoxyphenyl)-3-oxopropanoic acid
SMILESCCCCCCOc1ccc(C(=O)CC(=O)O)cc1
InChIInChI=1S/C15H20O4/c1-2-3-4-5-10-19-13-8-6-12(7-9-13)14(16)11-15(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyWPKQJPQHSYTKRQ-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
CID 20503132
ethane;4-octoxybenzoic acid
CID 144740890
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
CID 139727751
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
CID 70679366
4-heptoxy-N-methylbenzamide
CID 3291691

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(4-hexoxyphenyl)-3-oxopropanoic acid (CID 170886905) is 3-(4-hexoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-hexoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-hexoxyphenyl)-3-oxopropanoic acid is CCCCCCOc1ccc(C(=O)CC(=O)O)cc1.
What is the InChIKey of 3-(4-hexoxyphenyl)-3-oxopropanoic acid?
The InChIKey is WPKQJPQHSYTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-4-5-10-19-13-8-6-12(7-9-13)14(16)11-15(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of 3-(4-hexoxyphenyl)-3-oxopropanoic acid?
3-(4-hexoxyphenyl)-3-oxopropanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 170886905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).