(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid

C9H20NO3P — CID 155787758

IUPAC(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid
SMILESCC(C)(C)C(=O)C(N)CCP(C)(=O)O
InChIInChI=1S/C9H20NO3P/c1-9(2,3)8(11)7(10)5-6-14(4,12)13/h7H,5-6,10H2,1-4H3,(H,12,13)
InChIKeyAKXQQJURRCSSHQ-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.22
Rot. Bonds4

About (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid

(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid (PubChem CID 155787758) has the molecular formula C9H20NO3P and a molecular weight of 221.24 g/mol. Its IUPAC name is (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid.

Molecular Properties

Compound Name(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid
PubChem CID155787758
Molecular FormulaC9H20NO3P
Molecular Weight221.24 g/mol
Exact Mass221.12
IUPAC Name(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid
SMILESCC(C)(C)C(=O)C(N)CCP(C)(=O)O
InChIInChI=1S/C9H20NO3P/c1-9(2,3)8(11)7(10)5-6-14(4,12)13/h7H,5-6,10H2,1-4H3,(H,12,13)
InChIKeyAKXQQJURRCSSHQ-UHFFFAOYSA-N
XLogP1.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid?
The IUPAC name of (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid (CID 155787758) is (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid.
What is the SMILES notation for (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid?
The canonical SMILES for (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid is CC(C)(C)C(=O)C(N)CCP(C)(=O)O.
What is the InChIKey of (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid?
The InChIKey is AKXQQJURRCSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO3P/c1-9(2,3)8(11)7(10)5-6-14(4,12)13/h7H,5-6,10H2,1-4H3,(H,12,13).
What are the key properties of (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid?
(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid has a molecular weight of 221.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid is sourced from PubChem (CID 155787758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).