[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid

C16H29NO6P2 — CID 118860033

IUPAC[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid
SMILESCc1cc(CP(=O)(O)OCC(C)C)nc(CP(=O)(O)OCC(C)C)c1
InChIInChI=1S/C16H29NO6P2/c1-12(2)8-22-24(18,19)10-15-6-14(5)7-16(17-15)11-25(20,21)23-9-13(3)4/h6-7,12-13H,8-11H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyCTIXNVSJMFIWJW-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.11
Rot. Bonds10

About [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid

[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid (PubChem CID 118860033) has the molecular formula C16H29NO6P2 and a molecular weight of 393.36 g/mol. Its IUPAC name is [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid.

Molecular Properties

Compound Name[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid
PubChem CID118860033
Molecular FormulaC16H29NO6P2
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Name[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid
SMILESCc1cc(CP(=O)(O)OCC(C)C)nc(CP(=O)(O)OCC(C)C)c1
InChIInChI=1S/C16H29NO6P2/c1-12(2)8-22-24(18,19)10-15-6-14(5)7-16(17-15)11-25(20,21)23-9-13(3)4/h6-7,12-13H,8-11H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyCTIXNVSJMFIWJW-UHFFFAOYSA-N
XLogP4.11
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid?
The IUPAC name of [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid (CID 118860033) is [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid.
What is the SMILES notation for [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid?
The canonical SMILES for [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid is Cc1cc(CP(=O)(O)OCC(C)C)nc(CP(=O)(O)OCC(C)C)c1.
What is the InChIKey of [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid?
The InChIKey is CTIXNVSJMFIWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6P2/c1-12(2)8-22-24(18,19)10-15-6-14(5)7-16(17-15)11-25(20,21)23-9-13(3)4/h6-7,12-13H,8-11H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid?
[6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid has a molecular weight of 393.36 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[hydroxy(2-methylpropoxy)phosphoryl]methyl]-4-methyl-2-pyridinyl]methyl-(2-methylpropoxy)phosphinic acid is sourced from PubChem (CID 118860033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).