4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate

C10H9O5- — CID 54725791

IUPAC4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
SMILESCOc1cc(C=CC(=O)O)cc(O)c1[O-]
InChIInChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1
InChIKeyYFXWTVLDSKSYLW-UHFFFAOYSA-M
MW209.18 g/mol
LogP0.57
Rot. Bonds3

About 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate

4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate (PubChem CID 54725791) has the molecular formula C10H9O5- and a molecular weight of 209.18 g/mol. Its IUPAC name is 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate.

Molecular Properties

Compound Name4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
PubChem CID54725791
Molecular FormulaC10H9O5-
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
SMILESCOc1cc(C=CC(=O)O)cc(O)c1[O-]
InChIInChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1
InChIKeyYFXWTVLDSKSYLW-UHFFFAOYSA-M
XLogP0.57
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
2-[(Z)-2-carboxyethenyl]-5-hydroxy-4-methoxyphenolate
CID 90657637
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 102269379

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate?
The IUPAC name of 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate (CID 54725791) is 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate.
What is the SMILES notation for 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate?
The canonical SMILES for 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate is COc1cc(C=CC(=O)O)cc(O)c1[O-].
What is the InChIKey of 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate?
The InChIKey is YFXWTVLDSKSYLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1.
What are the key properties of 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate?
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate has a molecular weight of 209.18 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate is sourced from PubChem (CID 54725791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).