5-cyano-6-methoxy-4,6-dioxohexanoic acid

C8H9NO5 — CID 14913968

IUPAC5-cyano-6-methoxy-4,6-dioxohexanoic acid
SMILESCOC(=O)C(C#N)C(=O)CCC(=O)O
InChIInChI=1S/C8H9NO5/c1-14-8(13)5(4-9)6(10)2-3-7(11)12/h5H,2-3H2,1H3,(H,11,12)
InChIKeyGANZBQPRVKWZBA-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.27
Rot. Bonds5

About 5-cyano-6-methoxy-4,6-dioxohexanoic acid

5-cyano-6-methoxy-4,6-dioxohexanoic acid (PubChem CID 14913968) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 5-cyano-6-methoxy-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name5-cyano-6-methoxy-4,6-dioxohexanoic acid
PubChem CID14913968
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name5-cyano-6-methoxy-4,6-dioxohexanoic acid
SMILESCOC(=O)C(C#N)C(=O)CCC(=O)O
InChIInChI=1S/C8H9NO5/c1-14-8(13)5(4-9)6(10)2-3-7(11)12/h5H,2-3H2,1H3,(H,11,12)
InChIKeyGANZBQPRVKWZBA-UHFFFAOYSA-N
XLogP-0.27
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
methyl 2,2-dicyanoacetate
CID 10931428
methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate
CID 101272333
1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate
CID 163920216
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
butanedioic acid;oxalonitrile
CID 175322559
(4R)-4-hydroxy-5-methoxy-5-oxopentanoic acid
CID 92975324
4-(cyanomethylamino)-4-oxobutanoic acid
CID 23023570
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
4-(methoxyamino)-4-oxobutanoic acid
CID 64974135
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
methyl 2-cyano-3-methoxypropanoate
CID 88578090

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methoxy-4,6-dioxohexanoic acid?
The IUPAC name of 5-cyano-6-methoxy-4,6-dioxohexanoic acid (CID 14913968) is 5-cyano-6-methoxy-4,6-dioxohexanoic acid.
What is the SMILES notation for 5-cyano-6-methoxy-4,6-dioxohexanoic acid?
The canonical SMILES for 5-cyano-6-methoxy-4,6-dioxohexanoic acid is COC(=O)C(C#N)C(=O)CCC(=O)O.
What is the InChIKey of 5-cyano-6-methoxy-4,6-dioxohexanoic acid?
The InChIKey is GANZBQPRVKWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-14-8(13)5(4-9)6(10)2-3-7(11)12/h5H,2-3H2,1H3,(H,11,12).
What are the key properties of 5-cyano-6-methoxy-4,6-dioxohexanoic acid?
5-cyano-6-methoxy-4,6-dioxohexanoic acid has a molecular weight of 199.16 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-methoxy-4,6-dioxohexanoic acid is sourced from PubChem (CID 14913968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).