sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate

C8H9NaO4 — CID 139752039

IUPACsodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC1C=CC=CC1(O)C(=O)[O-].[Na+]
InChIInChI=1S/C8H10O4.Na/c1-12-6-4-2-3-5-8(6,11)7(9)10;/h2-6,11H,1H3,(H,9,10);/q;+1/p-1
InChIKeyQCLAQBIAICBPER-UHFFFAOYSA-M
MW192.15 g/mol
LogP-4.39
Rot. Bonds2

About sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate

sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 139752039) has the molecular formula C8H9NaO4 and a molecular weight of 192.15 g/mol. Its IUPAC name is sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namesodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID139752039
Molecular FormulaC8H9NaO4
Molecular Weight192.15 g/mol
Exact Mass192.04
IUPAC Namesodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC1C=CC=CC1(O)C(=O)[O-].[Na+]
InChIInChI=1S/C8H10O4.Na/c1-12-6-4-2-3-5-8(6,11)7(9)10;/h2-6,11H,1H3,(H,9,10);/q;+1/p-1
InChIKeyQCLAQBIAICBPER-UHFFFAOYSA-M
XLogP-4.39
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 5-4.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 9543121
(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
CID 440977
(1R,6S)-1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543078
(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543091
1,6-Dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
CID 21145165
1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate
CID 440414
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 441156
(1S,6R)-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid
CID 3082341
Cis 3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10103604
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10397240
methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 10654702

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate (CID 139752039) is sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate is COC1C=CC=CC1(O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QCLAQBIAICBPER-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4.Na/c1-12-6-4-2-3-5-8(6,11)7(9)10;/h2-6,11H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 192.15 g/mol, XLogP of -4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 139752039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).