(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate

C7H7O5- — CID 122706191

IUPAC(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
SMILESCOC(=O)/C=C/C=C(\[O-])C(=O)O
InChIInChI=1S/C7H8O5/c1-12-6(9)4-2-3-5(8)7(10)11/h2-4,8H,1H3,(H,10,11)/p-1/b4-2+,5-3-
InChIKeyOIBKZDZZNMNCAY-HZDAAVBUSA-M
MW171.13 g/mol
LogP-0.96
Rot. Bonds3

About (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate

(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate (PubChem CID 122706191) has the molecular formula C7H7O5- and a molecular weight of 171.13 g/mol. Its IUPAC name is (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate.

Molecular Properties

Compound Name(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
PubChem CID122706191
Molecular FormulaC7H7O5-
Molecular Weight171.13 g/mol
Exact Mass171.03
IUPAC Name(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
SMILESCOC(=O)/C=C/C=C(\[O-])C(=O)O
InChIInChI=1S/C7H8O5/c1-12-6(9)4-2-3-5(8)7(10)11/h2-4,8H,1H3,(H,10,11)/p-1/b4-2+,5-3-
InChIKeyOIBKZDZZNMNCAY-HZDAAVBUSA-M
XLogP-0.96
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate?
The IUPAC name of (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate (CID 122706191) is (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate.
What is the SMILES notation for (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate?
The canonical SMILES for (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate is COC(=O)/C=C/C=C(\[O-])C(=O)O.
What is the InChIKey of (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate?
The InChIKey is OIBKZDZZNMNCAY-HZDAAVBUSA-M. The full InChI is InChI=1S/C7H8O5/c1-12-6(9)4-2-3-5(8)7(10)11/h2-4,8H,1H3,(H,10,11)/p-1/b4-2+,5-3-.
What are the key properties of (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate?
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate has a molecular weight of 171.13 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate is sourced from PubChem (CID 122706191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).