6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid

C9H12O7 — CID 175166085

IUPAC6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid
SMILESCOC(=O)CCC(C(=O)OC)C(=O)C(=O)O
InChIInChI=1S/C9H12O7/c1-15-6(10)4-3-5(9(14)16-2)7(11)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyZXPBQDNAPNPHMD-UHFFFAOYSA-N
MW232.19 g/mol
LogP-0.62
Rot. Bonds6

About 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid

6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid (PubChem CID 175166085) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid.

Molecular Properties

Compound Name6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid
PubChem CID175166085
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid
SMILESCOC(=O)CCC(C(=O)OC)C(=O)C(=O)O
InChIInChI=1S/C9H12O7/c1-15-6(10)4-3-5(9(14)16-2)7(11)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyZXPBQDNAPNPHMD-UHFFFAOYSA-N
XLogP-0.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
CID 71567746
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
trimethyl 3-methoxypentane-1,1,5-tricarboxylate
CID 57083652
methyl 4-amino-5,5-difluoropentanoate;hydrochloride
CID 105455860
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-4-bromobutanoate
CID 175158187
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
methyl (4S)-4-aminohexanoate
CID 130019319
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid?
The IUPAC name of 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid (CID 175166085) is 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid.
What is the SMILES notation for 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid?
The canonical SMILES for 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid is COC(=O)CCC(C(=O)OC)C(=O)C(=O)O.
What is the InChIKey of 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid?
The InChIKey is ZXPBQDNAPNPHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-15-6(10)4-3-5(9(14)16-2)7(11)8(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid?
6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid has a molecular weight of 232.19 g/mol, XLogP of -0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid is sourced from PubChem (CID 175166085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).