4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid

C17H18O8 — CID 142722568

IUPAC4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
SMILESC=CC(=O)OCCc1c(CCO)ccc(C(=O)O)c1C(=O)OC1CO1
InChIInChI=1S/C17H18O8/c1-2-13(19)23-8-6-11-10(5-7-18)3-4-12(16(20)21)15(11)17(22)25-14-9-24-14/h2-4,14,18H,1,5-9H2,(H,20,21)
InChIKeyDRQFKNPVTQIZFO-UHFFFAOYSA-N
MW350.32 g/mol
LogP0.70
Rot. Bonds9

About 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid

4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid (PubChem CID 142722568) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
PubChem CID142722568
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
SMILESC=CC(=O)OCCc1c(CCO)ccc(C(=O)O)c1C(=O)OC1CO1
InChIInChI=1S/C17H18O8/c1-2-13(19)23-8-6-11-10(5-7-18)3-4-12(16(20)21)15(11)17(22)25-14-9-24-14/h2-4,14,18H,1,5-9H2,(H,20,21)
InChIKeyDRQFKNPVTQIZFO-UHFFFAOYSA-N
XLogP0.70
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
CID 140978667
2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 141222838
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid
CID 175357471
3,4-bis(3-ethenoxypropyl)phthalic acid
CID 90257138
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
CID 164897892
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145122016
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
1-hydroxy-4-(2-prop-2-enoyloxyethyl)naphthalene-2,3-dicarboxylic acid;propyl prop-2-enoate
CID 67704213
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
The IUPAC name of 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid (CID 142722568) is 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
The canonical SMILES for 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid is C=CC(=O)OCCc1c(CCO)ccc(C(=O)O)c1C(=O)OC1CO1.
What is the InChIKey of 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
The InChIKey is DRQFKNPVTQIZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O8/c1-2-13(19)23-8-6-11-10(5-7-18)3-4-12(16(20)21)15(11)17(22)25-14-9-24-14/h2-4,14,18H,1,5-9H2,(H,20,21).
What are the key properties of 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid?
4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid has a molecular weight of 350.32 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid is sourced from PubChem (CID 142722568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).