(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid

C7H9NO6 — CID 135462471

IUPAC(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
SMILESCOC(=O)/C(N=O)=C(\O)CCC(=O)O
InChIInChI=1S/C7H9NO6/c1-14-7(12)6(8-13)4(9)2-3-5(10)11/h9H,2-3H2,1H3,(H,10,11)/b6-4+
InChIKeyXMNSBTOEQUEYSI-GQCTYLIASA-N
MW203.15 g/mol
LogP0.56
Rot. Bonds5

About (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid

(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid (PubChem CID 135462471) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
PubChem CID135462471
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
SMILESCOC(=O)/C(N=O)=C(\O)CCC(=O)O
InChIInChI=1S/C7H9NO6/c1-14-7(12)6(8-13)4(9)2-3-5(10)11/h9H,2-3H2,1H3,(H,10,11)/b6-4+
InChIKeyXMNSBTOEQUEYSI-GQCTYLIASA-N
XLogP0.56
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(Z)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
CID 135431326
methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate
CID 135499816
ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
CID 149163407
methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate
CID 135488226
dimethyl oxalate
CID 11120
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
CID 147676941
dimethyl oxalate;hydrochloride
CID 172754902
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
4-(methoxyamino)-4-oxobutanoic acid
CID 64974135
hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
CID 173361871
azane;butanedioic acid;methanol
CID 131741728

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid?
The IUPAC name of (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid (CID 135462471) is (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid?
The canonical SMILES for (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid is COC(=O)/C(N=O)=C(\O)CCC(=O)O.
What is the InChIKey of (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid?
The InChIKey is XMNSBTOEQUEYSI-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9NO6/c1-14-7(12)6(8-13)4(9)2-3-5(10)11/h9H,2-3H2,1H3,(H,10,11)/b6-4+.
What are the key properties of (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid?
(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid has a molecular weight of 203.15 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid is sourced from PubChem (CID 135462471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).