2-(1-adamantyloxyimino)-3-oxobutanoic acid

C14H19NO4 — CID 56607949

IUPAC2-(1-adamantyloxyimino)-3-oxobutanoic acid
SMILESCC(=O)C(=NOC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-8(16)12(13(17)18)15-19-14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H,17,18)
InChIKeyJYJZUACWIMCNOY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.00
Rot. Bonds4

About 2-(1-adamantyloxyimino)-3-oxobutanoic acid

2-(1-adamantyloxyimino)-3-oxobutanoic acid (PubChem CID 56607949) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1-adamantyloxyimino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(1-adamantyloxyimino)-3-oxobutanoic acid
PubChem CID56607949
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(1-adamantyloxyimino)-3-oxobutanoic acid
SMILESCC(=O)C(=NOC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-8(16)12(13(17)18)15-19-14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H,17,18)
InChIKeyJYJZUACWIMCNOY-UHFFFAOYSA-N
XLogP2.00
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(1-adamantyloxyimino)-3-oxobutanoic acid?
The IUPAC name of 2-(1-adamantyloxyimino)-3-oxobutanoic acid (CID 56607949) is 2-(1-adamantyloxyimino)-3-oxobutanoic acid.
What is the SMILES notation for 2-(1-adamantyloxyimino)-3-oxobutanoic acid?
The canonical SMILES for 2-(1-adamantyloxyimino)-3-oxobutanoic acid is CC(=O)C(=NOC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-(1-adamantyloxyimino)-3-oxobutanoic acid?
The InChIKey is JYJZUACWIMCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(16)12(13(17)18)15-19-14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-(1-adamantyloxyimino)-3-oxobutanoic acid?
2-(1-adamantyloxyimino)-3-oxobutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxyimino)-3-oxobutanoic acid is sourced from PubChem (CID 56607949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).