sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate

C9H11NaO4 — CID 174385206

IUPACsodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)C(C)=CC=C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C9H12O4.Na/c1-6(8(10)11)4-5-7(2)9(12)13-3;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyYSYRDDJPAVBRGO-UHFFFAOYSA-M
MW206.17 g/mol
LogP-3.19
Rot. Bonds3

About sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate

sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate (PubChem CID 174385206) has the molecular formula C9H11NaO4 and a molecular weight of 206.17 g/mol. Its IUPAC name is sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namesodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
PubChem CID174385206
Molecular FormulaC9H11NaO4
Molecular Weight206.17 g/mol
Exact Mass206.06
IUPAC Namesodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)C(C)=CC=C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C9H12O4.Na/c1-6(8(10)11)4-5-7(2)9(12)13-3;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyYSYRDDJPAVBRGO-UHFFFAOYSA-M
XLogP-3.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (2Z)-2-methyl-5,5-diphenylpenta-2,4-dienoate
CID 18740011
sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23691555
dimethyl 2-methylbut-2-enedioate
CID 12045
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937

Frequently Asked Questions

What is the IUPAC name of sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate?
The IUPAC name of sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate (CID 174385206) is sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate is COC(=O)C(C)=CC=C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate?
The InChIKey is YSYRDDJPAVBRGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4.Na/c1-6(8(10)11)4-5-7(2)9(12)13-3;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate?
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate has a molecular weight of 206.17 g/mol, XLogP of -3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 174385206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).