sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate

C8H9NaO4 — CID 23665630

IUPACsodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)/C(=C/C(=O)[O-])OC.[Na+]
InChIInChI=1S/C8H10O4.Na/c1-5(2)8(11)6(12-3)4-7(9)10;/h4H,1H2,2-3H3,(H,9,10);/q;+1/p-1/b6-4-;
InChIKeyIMOOUKALUNGQQP-YHSAGPEESA-M
MW192.15 g/mol
LogP-3.58
Rot. Bonds4

About sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate

sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate (PubChem CID 23665630) has the molecular formula C8H9NaO4 and a molecular weight of 192.15 g/mol. Its IUPAC name is sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Namesodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate
PubChem CID23665630
Molecular FormulaC8H9NaO4
Molecular Weight192.15 g/mol
Exact Mass192.04
IUPAC Namesodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)/C(=C/C(=O)[O-])OC.[Na+]
InChIInChI=1S/C8H10O4.Na/c1-5(2)8(11)6(12-3)4-7(9)10;/h4H,1H2,2-3H3,(H,9,10);/q;+1/p-1/b6-4-;
InChIKeyIMOOUKALUNGQQP-YHSAGPEESA-M
XLogP-3.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 5-3.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate?
The IUPAC name of sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate (CID 23665630) is sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate.
What is the SMILES notation for sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate?
The canonical SMILES for sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate is C=C(C)C(=O)/C(=C/C(=O)[O-])OC.[Na+].
What is the InChIKey of sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate?
The InChIKey is IMOOUKALUNGQQP-YHSAGPEESA-M. The full InChI is InChI=1S/C8H10O4.Na/c1-5(2)8(11)6(12-3)4-7(9)10;/h4H,1H2,2-3H3,(H,9,10);/q;+1/p-1/b6-4-;.
What are the key properties of sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate?
sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate has a molecular weight of 192.15 g/mol, XLogP of -3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 23665630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).