(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid

C15H23NO4 — CID 136765091

IUPAC(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](/N=C/C1=C(O)CC(C)(C)CC1=O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-9(2)5-11(14(19)20)16-8-10-12(17)6-15(3,4)7-13(10)18/h8-9,11,17H,5-7H2,1-4H3,(H,19,20)/b16-8+/t11-/m1/s1
InChIKeyQWTHVDJQQAWBPT-FNQVVVRFSA-N
MW281.35 g/mol
LogP2.76
Rot. Bonds5

About (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid

(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid (PubChem CID 136765091) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
PubChem CID136765091
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](/N=C/C1=C(O)CC(C)(C)CC1=O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-9(2)5-11(14(19)20)16-8-10-12(17)6-15(3,4)7-13(10)18/h8-9,11,17H,5-7H2,1-4H3,(H,19,20)/b16-8+/t11-/m1/s1
InChIKeyQWTHVDJQQAWBPT-FNQVVVRFSA-N
XLogP2.76
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid (CID 136765091) is (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid is CC(C)C[C@@H](/N=C/C1=C(O)CC(C)(C)CC1=O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid?
The InChIKey is QWTHVDJQQAWBPT-FNQVVVRFSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9(2)5-11(14(19)20)16-8-10-12(17)6-15(3,4)7-13(10)18/h8-9,11,17H,5-7H2,1-4H3,(H,19,20)/b16-8+/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid?
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid is sourced from PubChem (CID 136765091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).