magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate

C20H18MgO8 — CID 102269379

IUPACmagnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O)ccc1O.COc1cc(/C=C/C(=O)[O-])ccc1[O-].[Mg+2]
InChIInChI=1S/2C10H10O4.Mg/c2*1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2*2-6,11H,1H3,(H,12,13);/q;;+2/p-2/b2*5-3+;
InChIKeyYHTWUBRFINUCQW-MSEGBBJSSA-L
MW410.66 g/mol
LogP0.65
Rot. Bonds6

About magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate

magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate (PubChem CID 102269379) has the molecular formula C20H18MgO8 and a molecular weight of 410.66 g/mol. Its IUPAC name is magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate.

Molecular Properties

Compound Namemagnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
PubChem CID102269379
Molecular FormulaC20H18MgO8
Molecular Weight410.66 g/mol
Exact Mass410.09
IUPAC Namemagnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O)ccc1O.COc1cc(/C=C/C(=O)[O-])ccc1[O-].[Mg+2]
InChIInChI=1S/2C10H10O4.Mg/c2*1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2*2-6,11H,1H3,(H,12,13);/q;;+2/p-2/b2*5-3+;
InChIKeyYHTWUBRFINUCQW-MSEGBBJSSA-L
XLogP0.65
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.66
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

magnesium;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 154734960
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-(3,4-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
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
CID 175111397
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516

Frequently Asked Questions

What is the IUPAC name of magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate?
The IUPAC name of magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate (CID 102269379) is magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate.
What is the SMILES notation for magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate?
The canonical SMILES for magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O)ccc1O.COc1cc(/C=C/C(=O)[O-])ccc1[O-].[Mg+2].
What is the InChIKey of magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate?
The InChIKey is YHTWUBRFINUCQW-MSEGBBJSSA-L. The full InChI is InChI=1S/2C10H10O4.Mg/c2*1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2*2-6,11H,1H3,(H,12,13);/q;;+2/p-2/b2*5-3+;.
What are the key properties of magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate?
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate has a molecular weight of 410.66 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate is sourced from PubChem (CID 102269379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).