sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C11H11NaO5 — CID 139662068

IUPACsodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(OC)c1O.[Na+]
InChIInChI=1S/C11H12O5.Na/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;/h3-6,14H,1-2H3,(H,12,13);/q;+1/p-1/b4-3+;
InChIKeyFDFSSDOKMNMBEB-BJILWQEISA-M
MW246.19 g/mol
LogP-2.82
Rot. Bonds4

About sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 139662068) has the molecular formula C11H11NaO5 and a molecular weight of 246.19 g/mol. Its IUPAC name is sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID139662068
Molecular FormulaC11H11NaO5
Molecular Weight246.19 g/mol
Exact Mass246.05
IUPAC Namesodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(OC)c1O.[Na+]
InChIInChI=1S/C11H12O5.Na/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;/h3-6,14H,1-2H3,(H,12,13);/q;+1/p-1/b4-3+;
InChIKeyFDFSSDOKMNMBEB-BJILWQEISA-M
XLogP-2.82
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
CID 20980847
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
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
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
(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

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 139662068) is sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)[O-])cc(OC)c1O.[Na+].
What is the InChIKey of sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FDFSSDOKMNMBEB-BJILWQEISA-M. The full InChI is InChI=1S/C11H12O5.Na/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;/h3-6,14H,1-2H3,(H,12,13);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 246.19 g/mol, XLogP of -2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 139662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).