2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate

C14H12O9-2 — CID 20980847

IUPAC2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
SMILESCOc1cc(C=CC(=O)C(O)(C(=O)[O-])C(=O)[O-])cc(OC)c1O
InChIInChI=1S/C14H14O9/c1-22-8-5-7(6-9(23-2)11(8)16)3-4-10(15)14(21,12(17)18)13(19)20/h3-6,16,21H,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyMBKIONYLGFXLRP-UHFFFAOYSA-L
MW324.24 g/mol
LogP-2.78
Rot. Bonds7

About 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate

2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate (PubChem CID 20980847) has the molecular formula C14H12O9-2 and a molecular weight of 324.24 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate.

Molecular Properties

Compound Name2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
PubChem CID20980847
Molecular FormulaC14H12O9-2
Molecular Weight324.24 g/mol
Exact Mass324.05
IUPAC Name2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
SMILESCOc1cc(C=CC(=O)C(O)(C(=O)[O-])C(=O)[O-])cc(OC)c1O
InChIInChI=1S/C14H14O9/c1-22-8-5-7(6-9(23-2)11(8)16)3-4-10(15)14(21,12(17)18)13(19)20/h3-6,16,21H,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyMBKIONYLGFXLRP-UHFFFAOYSA-L
XLogP-2.78
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
4-dimethoxyphosphoryl-1-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylpent-1-en-3-one
CID 85121259
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate?
The IUPAC name of 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate (CID 20980847) is 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate.
What is the SMILES notation for 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate?
The canonical SMILES for 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate is COc1cc(C=CC(=O)C(O)(C(=O)[O-])C(=O)[O-])cc(OC)c1O.
What is the InChIKey of 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate?
The InChIKey is MBKIONYLGFXLRP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14O9/c1-22-8-5-7(6-9(23-2)11(8)16)3-4-10(15)14(21,12(17)18)13(19)20/h3-6,16,21H,1-2H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate?
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate has a molecular weight of 324.24 g/mol, XLogP of -2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate is sourced from PubChem (CID 20980847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).