6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione

C14H25NO4 — CID 137402191

IUPAC6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione
SMILESCCC(C)N(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O
InChIInChI=1S/C14H25NO4/c1-7-8(2)15(19)9-10(16)13(3,4)12(18)14(5,6)11(9)17/h8-10,16,19H,7H2,1-6H3
InChIKeyRFGUVXUDLJTSNU-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.41
Rot. Bonds3

About 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione

6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione (PubChem CID 137402191) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione
PubChem CID137402191
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione
SMILESCCC(C)N(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O
InChIInChI=1S/C14H25NO4/c1-7-8(2)15(19)9-10(16)13(3,4)12(18)14(5,6)11(9)17/h8-10,16,19H,7H2,1-6H3
InChIKeyRFGUVXUDLJTSNU-UHFFFAOYSA-N
XLogP1.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The IUPAC name of 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione (CID 137402191) is 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione.
What is the SMILES notation for 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The canonical SMILES for 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione is CCC(C)N(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O.
What is the InChIKey of 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The InChIKey is RFGUVXUDLJTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-8(2)15(19)9-10(16)13(3,4)12(18)14(5,6)11(9)17/h8-10,16,19H,7H2,1-6H3.
What are the key properties of 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione?
6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione has a molecular weight of 271.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione is sourced from PubChem (CID 137402191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).