4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid

C8H14BNO3 — CID 20825454

IUPAC4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid
SMILESCC(C)(C)CC(/N=C/B=O)C(=O)O
InChIInChI=1S/C8H14BNO3/c1-8(2,3)4-6(7(11)12)10-5-9-13/h5-6H,4H2,1-3H3,(H,11,12)/b10-5+
InChIKeyWBFHDPUQEUIUIF-BJMVGYQFSA-N
MW183.02 g/mol
LogP0.95
Rot. Bonds4

About 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid

4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid (PubChem CID 20825454) has the molecular formula C8H14BNO3 and a molecular weight of 183.02 g/mol. Its IUPAC name is 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid
PubChem CID20825454
Molecular FormulaC8H14BNO3
Molecular Weight183.02 g/mol
Exact Mass183.11
IUPAC Name4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid
SMILESCC(C)(C)CC(/N=C/B=O)C(=O)O
InChIInChI=1S/C8H14BNO3/c1-8(2,3)4-6(7(11)12)10-5-9-13/h5-6H,4H2,1-3H3,(H,11,12)/b10-5+
InChIKeyWBFHDPUQEUIUIF-BJMVGYQFSA-N
XLogP0.95
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid (CID 20825454) is 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid is CC(C)(C)CC(/N=C/B=O)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid?
The InChIKey is WBFHDPUQEUIUIF-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H14BNO3/c1-8(2,3)4-6(7(11)12)10-5-9-13/h5-6H,4H2,1-3H3,(H,11,12)/b10-5+.
What are the key properties of 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid?
4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid has a molecular weight of 183.02 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid is sourced from PubChem (CID 20825454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).