2-(1-methyl-2,6-dioxocyclohexyl)propanoate

C10H13O4- — CID 57373667

IUPAC2-(1-methyl-2,6-dioxocyclohexyl)propanoate
SMILESCC(C(=O)[O-])C1(C)C(=O)CCCC1=O
InChIInChI=1S/C10H14O4/c1-6(9(13)14)10(2)7(11)4-3-5-8(10)12/h6H,3-5H2,1-2H3,(H,13,14)/p-1
InChIKeyNRKKKIRVGRZRSA-UHFFFAOYSA-M
MW197.21 g/mol
LogP-0.30
Rot. Bonds2

About 2-(1-methyl-2,6-dioxocyclohexyl)propanoate

2-(1-methyl-2,6-dioxocyclohexyl)propanoate (PubChem CID 57373667) has the molecular formula C10H13O4- and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxocyclohexyl)propanoate.

Molecular Properties

Compound Name2-(1-methyl-2,6-dioxocyclohexyl)propanoate
PubChem CID57373667
Molecular FormulaC10H13O4-
Molecular Weight197.21 g/mol
Exact Mass197.08
IUPAC Name2-(1-methyl-2,6-dioxocyclohexyl)propanoate
SMILESCC(C(=O)[O-])C1(C)C(=O)CCCC1=O
InChIInChI=1S/C10H14O4/c1-6(9(13)14)10(2)7(11)4-3-5-8(10)12/h6H,3-5H2,1-2H3,(H,13,14)/p-1
InChIKeyNRKKKIRVGRZRSA-UHFFFAOYSA-M
XLogP-0.30
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione
CID 13184068
2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
CID 125484295
2-acetyl-2-chlorocyclohexane-1,3-dione
CID 13483316
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride
CID 173462219
2-(1-hydroxyethyl)-2-methylcyclohexan-1-one
CID 72760492
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate
CID 102165718
2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
CID 141153284
2-hydroxypropanoate;tantalum(5+)
CID 172796362
iodanium 2-hydroxypropanoate
CID 158316585
copper bis(2-hydroxypropanoate)
CID 13145
aluminum tris((2R)-2-hydroxypropanoate)
CID 175713416

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,6-dioxocyclohexyl)propanoate?
The IUPAC name of 2-(1-methyl-2,6-dioxocyclohexyl)propanoate (CID 57373667) is 2-(1-methyl-2,6-dioxocyclohexyl)propanoate.
What is the SMILES notation for 2-(1-methyl-2,6-dioxocyclohexyl)propanoate?
The canonical SMILES for 2-(1-methyl-2,6-dioxocyclohexyl)propanoate is CC(C(=O)[O-])C1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-(1-methyl-2,6-dioxocyclohexyl)propanoate?
The InChIKey is NRKKKIRVGRZRSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O4/c1-6(9(13)14)10(2)7(11)4-3-5-8(10)12/h6H,3-5H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 2-(1-methyl-2,6-dioxocyclohexyl)propanoate?
2-(1-methyl-2,6-dioxocyclohexyl)propanoate has a molecular weight of 197.21 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,6-dioxocyclohexyl)propanoate is sourced from PubChem (CID 57373667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).