2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid

C15H16O7 — CID 140978667

IUPAC2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
SMILESC=CC(=O)OCCc1c(C(=O)O)ccc(C(=O)O)c1CCO
InChIInChI=1S/C15H16O7/c1-2-13(17)22-8-6-10-9(5-7-16)11(14(18)19)3-4-12(10)15(20)21/h2-4,16H,1,5-8H2,(H,18,19)(H,20,21)
InChIKeyWZPRGHCMZXBKJT-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.89
Rot. Bonds8

About 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid

2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid (PubChem CID 140978667) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
PubChem CID140978667
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
SMILESC=CC(=O)OCCc1c(C(=O)O)ccc(C(=O)O)c1CCO
InChIInChI=1S/C15H16O7/c1-2-13(17)22-8-6-10-9(5-7-16)11(14(18)19)3-4-12(10)15(20)21/h2-4,16H,1,5-8H2,(H,18,19)(H,20,21)
InChIKeyWZPRGHCMZXBKJT-UHFFFAOYSA-N
XLogP0.89
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 142722568
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid
CID 70465567
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 141222838
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid?
The IUPAC name of 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid (CID 140978667) is 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid is C=CC(=O)OCCc1c(C(=O)O)ccc(C(=O)O)c1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid?
The InChIKey is WZPRGHCMZXBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-2-13(17)22-8-6-10-9(5-7-16)11(14(18)19)3-4-12(10)15(20)21/h2-4,16H,1,5-8H2,(H,18,19)(H,20,21).
What are the key properties of 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid?
2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid has a molecular weight of 308.29 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid is sourced from PubChem (CID 140978667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).