2-[2-(4-decoxyphenyl)ethyl]benzoic acid

C25H34O3 — CID 67616913

IUPAC2-[2-(4-decoxyphenyl)ethyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-11-20-28-23-18-15-21(16-19-23)14-17-22-12-9-10-13-24(22)25(26)27/h9-10,12-13,15-16,18-19H,2-8,11,14,17,20H2,1H3,(H,26,27)
InChIKeyZWKGZHGFVPZMLD-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.69
Rot. Bonds14

About 2-[2-(4-decoxyphenyl)ethyl]benzoic acid

2-[2-(4-decoxyphenyl)ethyl]benzoic acid (PubChem CID 67616913) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[2-(4-decoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-decoxyphenyl)ethyl]benzoic acid
PubChem CID67616913
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name2-[2-(4-decoxyphenyl)ethyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-11-20-28-23-18-15-21(16-19-23)14-17-22-12-9-10-13-24(22)25(26)27/h9-10,12-13,15-16,18-19H,2-8,11,14,17,20H2,1H3,(H,26,27)
InChIKeyZWKGZHGFVPZMLD-UHFFFAOYSA-N
XLogP6.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.69
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

2-(4-decoxyphenyl)benzoic acid
CID 19898368
azane;2-octylbenzoic acid
CID 70171834
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
CID 159889030
CID 159889030
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
azane;2-butylbenzoic acid
CID 174819524
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-decoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 2-[2-(4-decoxyphenyl)ethyl]benzoic acid (CID 67616913) is 2-[2-(4-decoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-decoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-decoxyphenyl)ethyl]benzoic acid is CCCCCCCCCCOc1ccc(CCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-decoxyphenyl)ethyl]benzoic acid?
The InChIKey is ZWKGZHGFVPZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-11-20-28-23-18-15-21(16-19-23)14-17-22-12-9-10-13-24(22)25(26)27/h9-10,12-13,15-16,18-19H,2-8,11,14,17,20H2,1H3,(H,26,27).
What are the key properties of 2-[2-(4-decoxyphenyl)ethyl]benzoic acid?
2-[2-(4-decoxyphenyl)ethyl]benzoic acid has a molecular weight of 382.54 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-decoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 67616913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).