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

C16H29NO3 — CID 25196079

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H29NO3/c1-6-17(7-2)15(18)16(19)20-14-10-12(5)8-9-13(14)11(3)4/h11-14H,6-10H2,1-5H3
InChIKeyRGNHLMQWOMNHTI-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.86
Rot. Bonds4

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

(5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate (PubChem CID 25196079) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate
PubChem CID25196079
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H29NO3/c1-6-17(7-2)15(18)16(19)20-14-10-12(5)8-9-13(14)11(3)4/h11-14H,6-10H2,1-5H3
InChIKeyRGNHLMQWOMNHTI-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.86
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-(diethylamino)-2-oxoacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate (CID 25196079) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate is CCN(CC)C(=O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate?
The InChIKey is RGNHLMQWOMNHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-6-17(7-2)15(18)16(19)20-14-10-12(5)8-9-13(14)11(3)4/h11-14H,6-10H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(diethylamino)-2-oxoacetate has a molecular weight of 283.41 g/mol, XLogP of 2.86, 4 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-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 25196079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).