(5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate

C14H25NO3 — CID 25196078

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate
SMILESCC1CCC(C(C)C)C(OC(=O)C(=O)N(C)C)C1
InChIInChI=1S/C14H25NO3/c1-9(2)11-7-6-10(3)8-12(11)18-14(17)13(16)15(4)5/h9-12H,6-8H2,1-5H3
InChIKeyAPUPWKRBILRPJG-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.08
Rot. Bonds2

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate (PubChem CID 25196078) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate
PubChem CID25196078
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate
SMILESCC1CCC(C(C)C)C(OC(=O)C(=O)N(C)C)C1
InChIInChI=1S/C14H25NO3/c1-9(2)11-7-6-10(3)8-12(11)18-14(17)13(16)15(4)5/h9-12H,6-8H2,1-5H3
InChIKeyAPUPWKRBILRPJG-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate (CID 25196078) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate is CC1CCC(C(C)C)C(OC(=O)C(=O)N(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate?
The InChIKey is APUPWKRBILRPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)11-7-6-10(3)8-12(11)18-14(17)13(16)15(4)5/h9-12H,6-8H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate has a molecular weight of 255.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(dimethylamino)-2-oxoacetate is sourced from PubChem (CID 25196078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).