3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

C14H14O6 — CID 22572510

IUPAC3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14O6/c1-9(2)13(17)19-6-7-20-14(18)11-5-3-4-10(8-11)12(15)16/h3-5,8H,1,6-7H2,2H3,(H,15,16)
InChIKeyXMJOZKCYZGSYFG-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.66
Rot. Bonds6

About 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (PubChem CID 22572510) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
PubChem CID22572510
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14O6/c1-9(2)13(17)19-6-7-20-14(18)11-5-3-4-10(8-11)12(15)16/h3-5,8H,1,6-7H2,2H3,(H,15,16)
InChIKeyXMJOZKCYZGSYFG-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'}

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Related Compounds

2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-hydroxybenzoate
CID 118331658
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (CID 22572510) is 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is C=C(C)C(=O)OCCOC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The InChIKey is XMJOZKCYZGSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-9(2)13(17)19-6-7-20-14(18)11-5-3-4-10(8-11)12(15)16/h3-5,8H,1,6-7H2,2H3,(H,15,16).
What are the key properties of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
3-[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 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 22572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).