6-acetamidohexyl methyl phosphate

C9H19NO5P- — CID 21018174

IUPAC6-acetamidohexyl methyl phosphate
SMILESCOP(=O)([O-])OCCCCCCNC(C)=O
InChIInChI=1S/C9H20NO5P/c1-9(11)10-7-5-3-4-6-8-15-16(12,13)14-2/h3-8H2,1-2H3,(H,10,11)(H,12,13)/p-1
InChIKeyJHUSRRXGBVNSLL-UHFFFAOYSA-M
MW252.23 g/mol
LogP0.81
Rot. Bonds9

About 6-acetamidohexyl methyl phosphate

6-acetamidohexyl methyl phosphate (PubChem CID 21018174) has the molecular formula C9H19NO5P- and a molecular weight of 252.23 g/mol. Its IUPAC name is 6-acetamidohexyl methyl phosphate.

Molecular Properties

Compound Name6-acetamidohexyl methyl phosphate
PubChem CID21018174
Molecular FormulaC9H19NO5P-
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name6-acetamidohexyl methyl phosphate
SMILESCOP(=O)([O-])OCCCCCCNC(C)=O
InChIInChI=1S/C9H20NO5P/c1-9(11)10-7-5-3-4-6-8-15-16(12,13)14-2/h3-8H2,1-2H3,(H,10,11)(H,12,13)/p-1
InChIKeyJHUSRRXGBVNSLL-UHFFFAOYSA-M
XLogP0.81
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetamidohexyl methyl phosphate?
The IUPAC name of 6-acetamidohexyl methyl phosphate (CID 21018174) is 6-acetamidohexyl methyl phosphate.
What is the SMILES notation for 6-acetamidohexyl methyl phosphate?
The canonical SMILES for 6-acetamidohexyl methyl phosphate is COP(=O)([O-])OCCCCCCNC(C)=O.
What is the InChIKey of 6-acetamidohexyl methyl phosphate?
The InChIKey is JHUSRRXGBVNSLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO5P/c1-9(11)10-7-5-3-4-6-8-15-16(12,13)14-2/h3-8H2,1-2H3,(H,10,11)(H,12,13)/p-1.
What are the key properties of 6-acetamidohexyl methyl phosphate?
6-acetamidohexyl methyl phosphate has a molecular weight of 252.23 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamidohexyl methyl phosphate is sourced from PubChem (CID 21018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).