5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid

C11H14O5 — CID 142152510

IUPAC5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid
SMILESCCc1ccc(CCOOO)c(C(=O)O)c1
InChIInChI=1S/C11H14O5/c1-2-8-3-4-9(5-6-15-16-14)10(7-8)11(12)13/h3-4,7,14H,2,5-6H2,1H3,(H,12,13)
InChIKeyABSROEBCNCYUPD-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.91
Rot. Bonds6

About 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid

5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid (PubChem CID 142152510) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid
PubChem CID142152510
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid
SMILESCCc1ccc(CCOOO)c(C(=O)O)c1
InChIInChI=1S/C11H14O5/c1-2-8-3-4-9(5-6-15-16-14)10(7-8)11(12)13/h3-4,7,14H,2,5-6H2,1H3,(H,12,13)
InChIKeyABSROEBCNCYUPD-UHFFFAOYSA-N
XLogP1.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
2,5-dipropylbenzoic acid
CID 139904729
(2,5-diethylbenzoyl) 2,5-diethylbenzoate
CID 150438529
2,5-diethylbenzoyl iodide
CID 139959906
5-ethyl-2-methoxybenzoic acid
CID 20721149
propyl 2,5-diethylbenzoate
CID 22448167
1-[2-(2-aminoethyl)-5-ethylphenyl]ethanone
CID 143344931
1-[2-[2-(2,4-diethylphenyl)ethoxy]ethyl]-2,4-diethylbenzene
CID 139601632
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-butoxy-4-ethylbenzoic acid
CID 174580616
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 139699705

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid?
The IUPAC name of 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid (CID 142152510) is 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid.
What is the SMILES notation for 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid?
The canonical SMILES for 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid is CCc1ccc(CCOOO)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid?
The InChIKey is ABSROEBCNCYUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-8-3-4-9(5-6-15-16-14)10(7-8)11(12)13/h3-4,7,14H,2,5-6H2,1H3,(H,12,13).
What are the key properties of 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid?
5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(trioxidanyl)ethyl]benzoic acid is sourced from PubChem (CID 142152510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).