2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

C14H14O6 — CID 3709580

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16)
InChIKeyFIQBJLHOPOSODG-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.66
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (PubChem CID 3709580) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
PubChem CID3709580
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16)
InChIKeyFIQBJLHOPOSODG-UHFFFAOYSA-N
XLogP1.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (CID 3709580) is 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The InChIKey is FIQBJLHOPOSODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 3709580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).