(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate

C9H11O4- — CID 54675856

IUPAC(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate
SMILESCC(C)C(=O)/C=C\C=C(\[O-])C(=O)O
InChIInChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+
InChIKeyOEUMAONYVQQDBW-HMRFFJRGSA-M
MW183.18 g/mol
LogP0.10
Rot. Bonds4

About (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate

(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate (PubChem CID 54675856) has the molecular formula C9H11O4- and a molecular weight of 183.18 g/mol. Its IUPAC name is (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate.

Molecular Properties

Compound Name(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate
PubChem CID54675856
Molecular FormulaC9H11O4-
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate
SMILESCC(C)C(=O)/C=C\C=C(\[O-])C(=O)O
InChIInChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+
InChIKeyOEUMAONYVQQDBW-HMRFFJRGSA-M
XLogP0.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate?
The IUPAC name of (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate (CID 54675856) is (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate.
What is the SMILES notation for (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate?
The canonical SMILES for (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate is CC(C)C(=O)/C=C\C=C(\[O-])C(=O)O.
What is the InChIKey of (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate?
The InChIKey is OEUMAONYVQQDBW-HMRFFJRGSA-M. The full InChI is InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+.
What are the key properties of (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate?
(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate has a molecular weight of 183.18 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate is sourced from PubChem (CID 54675856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).