3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid

C14H14O8 — CID 131750904

IUPAC3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid
SMILESO=C(O)CC(O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+
InChIKeyWZHTXSWUIFRTCQ-ZZXKWVIFSA-N
MW310.26 g/mol
LogP0.24
Rot. Bonds7

About 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid

3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid (PubChem CID 131750904) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid
PubChem CID131750904
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Name3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid
SMILESO=C(O)CC(O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+
InChIKeyWZHTXSWUIFRTCQ-ZZXKWVIFSA-N
XLogP0.24
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid?
The IUPAC name of 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid (CID 131750904) is 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid.
What is the SMILES notation for 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid?
The canonical SMILES for 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid is O=C(O)CC(O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid?
The InChIKey is WZHTXSWUIFRTCQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+.
What are the key properties of 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid?
3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid has a molecular weight of 310.26 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypentanedioic acid is sourced from PubChem (CID 131750904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).