3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate

C7H7O5- — CID 25021175

IUPAC3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate
SMILESCC(=C[O-])C(O)=CC(=O)C(=O)O
InChIInChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,8-9H,1H3,(H,11,12)/p-1
InChIKeyZHVWYRGNSOILED-UHFFFAOYSA-M
MW171.13 g/mol
LogP-0.65
Rot. Bonds3

About 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate

3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate (PubChem CID 25021175) has the molecular formula C7H7O5- and a molecular weight of 171.13 g/mol. Its IUPAC name is 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate.

Molecular Properties

Compound Name3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate
PubChem CID25021175
Molecular FormulaC7H7O5-
Molecular Weight171.13 g/mol
Exact Mass171.03
IUPAC Name3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate
SMILESCC(=C[O-])C(O)=CC(=O)C(=O)O
InChIInChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,8-9H,1H3,(H,11,12)/p-1
InChIKeyZHVWYRGNSOILED-UHFFFAOYSA-M
XLogP-0.65
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate?
The IUPAC name of 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate (CID 25021175) is 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate.
What is the SMILES notation for 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate?
The canonical SMILES for 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate is CC(=C[O-])C(O)=CC(=O)C(=O)O.
What is the InChIKey of 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate?
The InChIKey is ZHVWYRGNSOILED-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,8-9H,1H3,(H,11,12)/p-1.
What are the key properties of 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate?
3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate has a molecular weight of 171.13 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate is sourced from PubChem (CID 25021175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).