2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione

C15H21NO6 — CID 59518512

IUPAC2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione
SMILESCC(CC[N+](=O)[O-])C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H21NO6/c1-8(6-7-16(21)22)10(17)9-11(18)14(2,3)13(20)15(4,5)12(9)19/h8-9H,6-7H2,1-5H3
InChIKeyYSXRNTXQHFPNFB-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.25
Rot. Bonds5

About 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione (PubChem CID 59518512) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione
PubChem CID59518512
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione
SMILESCC(CC[N+](=O)[O-])C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H21NO6/c1-8(6-7-16(21)22)10(17)9-11(18)14(2,3)13(20)15(4,5)12(9)19/h8-9H,6-7H2,1-5H3
InChIKeyYSXRNTXQHFPNFB-UHFFFAOYSA-N
XLogP1.25
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione (CID 59518512) is 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione is CC(CC[N+](=O)[O-])C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione?
The InChIKey is YSXRNTXQHFPNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-8(6-7-16(21)22)10(17)9-11(18)14(2,3)13(20)15(4,5)12(9)19/h8-9H,6-7H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione has a molecular weight of 311.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-(2-methyl-4-nitrobutanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 59518512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).