dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate

C13H20O5 — CID 71331186

IUPACdimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
SMILESCOC(=O)C(C)(CC1CCCCC1=O)C(=O)OC
InChIInChI=1S/C13H20O5/c1-13(11(15)17-2,12(16)18-3)8-9-6-4-5-7-10(9)14/h9H,4-8H2,1-3H3
InChIKeyHLLKARJDXJLTBV-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.49
Rot. Bonds4

About dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate

dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate (PubChem CID 71331186) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
PubChem CID71331186
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
SMILESCOC(=O)C(C)(CC1CCCCC1=O)C(=O)OC
InChIInChI=1S/C13H20O5/c1-13(11(15)17-2,12(16)18-3)8-9-6-4-5-7-10(9)14/h9H,4-8H2,1-3H3
InChIKeyHLLKARJDXJLTBV-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate (CID 71331186) is dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate is COC(=O)C(C)(CC1CCCCC1=O)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate?
The InChIKey is HLLKARJDXJLTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(11(15)17-2,12(16)18-3)8-9-6-4-5-7-10(9)14/h9H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate?
dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate is sourced from PubChem (CID 71331186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).