4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid

C25H30O6 — CID 15818660

IUPAC4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
SMILESCCCCCCOc1ccc(OCCCC(=O)CC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H30O6/c1-2-3-4-5-16-30-22-12-14-23(15-13-22)31-17-6-7-21(26)18-24(27)19-8-10-20(11-9-19)25(28)29/h8-15H,2-7,16-18H2,1H3,(H,28,29)
InChIKeyBDIGYLKHTLDXHH-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.34
Rot. Bonds15

About 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid

4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid (PubChem CID 15818660) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
PubChem CID15818660
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
SMILESCCCCCCOc1ccc(OCCCC(=O)CC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H30O6/c1-2-3-4-5-16-30-22-12-14-23(15-13-22)31-17-6-7-21(26)18-24(27)19-8-10-20(11-9-19)25(28)29/h8-15H,2-7,16-18H2,1H3,(H,28,29)
InChIKeyBDIGYLKHTLDXHH-UHFFFAOYSA-N
XLogP5.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
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4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
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4-[(4-octoxyphenyl)methoxy]benzoic acid
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methyl propanoate;4-pentoxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid?
The IUPAC name of 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid (CID 15818660) is 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid.
What is the SMILES notation for 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid?
The canonical SMILES for 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid is CCCCCCOc1ccc(OCCCC(=O)CC(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid?
The InChIKey is BDIGYLKHTLDXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-2-3-4-5-16-30-22-12-14-23(15-13-22)31-17-6-7-21(26)18-24(27)19-8-10-20(11-9-19)25(28)29/h8-15H,2-7,16-18H2,1H3,(H,28,29).
What are the key properties of 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid?
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid has a molecular weight of 426.51 g/mol, XLogP of 5.34, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid is sourced from PubChem (CID 15818660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).