(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate

C10H10O6-2 — CID 122706196

IUPAC(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
SMILESCC(C)C(=O)/C=C/C(C(=O)[O-])=C(\[O-])C(=O)O
InChIInChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,8-6+
InChIKeyQIADQBIXDULDTJ-PBOULFJWSA-L
MW226.18 g/mol
LogP-1.78
Rot. Bonds5

About (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate

(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate (PubChem CID 122706196) has the molecular formula C10H10O6-2 and a molecular weight of 226.18 g/mol. Its IUPAC name is (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate.

Molecular Properties

Compound Name(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
PubChem CID122706196
Molecular FormulaC10H10O6-2
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
SMILESCC(C)C(=O)/C=C/C(C(=O)[O-])=C(\[O-])C(=O)O
InChIInChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,8-6+
InChIKeyQIADQBIXDULDTJ-PBOULFJWSA-L
XLogP-1.78
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid
CID 11459297
(Z)-2-hydroxy-5-methyl-4-oxo-hex-2-enoic acid
CID 5271789
2-Hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate
CID 54675853
(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate
CID 54675856
2-Hydroxy-5-methyl-6-oxohepta-2,4-dienoate
CID 54750356
2-Hydroxy-3-methyl-6-oxohepta-2,4-dienoate
CID 54750357
2,4-Octadienoic acid, 2-hydroxy-7-methyl-6-oxo-, (E,Z)-
CID 5280967
2-Hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
CID 11367254
2-Hydroxy-7-methyl-6-oxo-2,4-octadienoate
CID 54724343
(2Z,4Z)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
CID 90659215
2-Hydroxy-6-oxoocta-2,4-dienoate
CID 54675825
2-Hydroxy-6-oxo-nona-2,4-dienoate
CID 54727805

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
The IUPAC name of (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate (CID 122706196) is (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate.
What is the SMILES notation for (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
The canonical SMILES for (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate is CC(C)C(=O)/C=C/C(C(=O)[O-])=C(\[O-])C(=O)O.
What is the InChIKey of (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
The InChIKey is QIADQBIXDULDTJ-PBOULFJWSA-L. The full InChI is InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,8-6+.
What are the key properties of (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate has a molecular weight of 226.18 g/mol, XLogP of -1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate is sourced from PubChem (CID 122706196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).