3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid

C28H36O5 — CID 14739687

IUPAC3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid
SMILESC=C(c1cccc(C(=O)O)c1)c1ccc(OCCCCCCCCCC)c(CCC(=O)O)c1
InChIInChI=1S/C28H36O5/c1-3-4-5-6-7-8-9-10-18-33-26-16-14-23(19-24(26)15-17-27(29)30)21(2)22-12-11-13-25(20-22)28(31)32/h11-14,16,19-20H,2-10,15,17-18H2,1H3,(H,29,30)(H,31,32)
InChIKeyJYKLUSCMCCUVDZ-UHFFFAOYSA-N
MW452.59 g/mol
LogP6.98
Rot. Bonds16

About 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid

3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid (PubChem CID 14739687) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid
PubChem CID14739687
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid
SMILESC=C(c1cccc(C(=O)O)c1)c1ccc(OCCCCCCCCCC)c(CCC(=O)O)c1
InChIInChI=1S/C28H36O5/c1-3-4-5-6-7-8-9-10-18-33-26-16-14-23(19-24(26)15-17-27(29)30)21(2)22-12-11-13-25(20-22)28(31)32/h11-14,16,19-20H,2-10,15,17-18H2,1H3,(H,29,30)(H,31,32)
InChIKeyJYKLUSCMCCUVDZ-UHFFFAOYSA-N
XLogP6.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid (CID 14739687) is 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid is C=C(c1cccc(C(=O)O)c1)c1ccc(OCCCCCCCCCC)c(CCC(=O)O)c1.
What is the InChIKey of 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid?
The InChIKey is JYKLUSCMCCUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-3-4-5-6-7-8-9-10-18-33-26-16-14-23(19-24(26)15-17-27(29)30)21(2)22-12-11-13-25(20-22)28(31)32/h11-14,16,19-20H,2-10,15,17-18H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid?
3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid has a molecular weight of 452.59 g/mol, XLogP of 6.98, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-carboxyethyl)-4-decoxyphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 14739687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).