2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid

C17H18O7 — CID 141222838

IUPAC2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
SMILESC=CC(=O)OCCc1c(C(=O)OCC2CO2)ccc(C(=O)O)c1C
InChIInChI=1S/C17H18O7/c1-3-15(18)22-7-6-12-10(2)13(16(19)20)4-5-14(12)17(21)24-9-11-8-23-11/h3-5,11H,1,6-9H2,2H3,(H,19,20)
InChIKeyOICKJBKSYYQKHL-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.52
Rot. Bonds8

About 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid

2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid (PubChem CID 141222838) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
PubChem CID141222838
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
SMILESC=CC(=O)OCCc1c(C(=O)OCC2CO2)ccc(C(=O)O)c1C
InChIInChI=1S/C17H18O7/c1-3-15(18)22-7-6-12-10(2)13(16(19)20)4-5-14(12)17(21)24-9-11-8-23-11/h3-5,11H,1,6-9H2,2H3,(H,19,20)
InChIKeyOICKJBKSYYQKHL-UHFFFAOYSA-N
XLogP1.52
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
CID 140978667
4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 142722568
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid
CID 158651798
5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
CID 134220698
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
The IUPAC name of 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid (CID 141222838) is 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
The canonical SMILES for 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid is C=CC(=O)OCCc1c(C(=O)OCC2CO2)ccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
The InChIKey is OICKJBKSYYQKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-3-15(18)22-7-6-12-10(2)13(16(19)20)4-5-14(12)17(21)24-9-11-8-23-11/h3-5,11H,1,6-9H2,2H3,(H,19,20).
What are the key properties of 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid has a molecular weight of 334.32 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid is sourced from PubChem (CID 141222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).