methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid

C10H18NO4P — CID 122427742

IUPACmethyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
SMILESC#CCNC(=O)CCCCCOP(C)(=O)O
InChIInChI=1S/C10H18NO4P/c1-3-8-11-10(12)7-5-4-6-9-15-16(2,13)14/h1H,4-9H2,2H3,(H,11,12)(H,13,14)
InChIKeyRPQLHPNCSIGMMX-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.13
Rot. Bonds8

About methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid

methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid (PubChem CID 122427742) has the molecular formula C10H18NO4P and a molecular weight of 247.23 g/mol. Its IUPAC name is methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
PubChem CID122427742
Molecular FormulaC10H18NO4P
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Namemethyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
SMILESC#CCNC(=O)CCCCCOP(C)(=O)O
InChIInChI=1S/C10H18NO4P/c1-3-8-11-10(12)7-5-4-6-9-15-16(2,13)14/h1H,4-9H2,2H3,(H,11,12)(H,13,14)
InChIKeyRPQLHPNCSIGMMX-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
5-[hydroxy(methyl)phosphoryl]oxypentanoic acid
CID 139636947
[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid
CID 142583423
N,N'-bis(prop-2-ynyl)octadec-9-enediamide
CID 90949780
N-prop-2-ynyl-11-sulfanylundecanamide
CID 102527200
N,N'-bis(prop-2-ynyl)icos-10-enediamide;ethane
CID 143956023
4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
CID 155617879
4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
CID 155136303
methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
CID 160766083
4-amino-N-prop-2-ynylbutanamide
CID 24695167
methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid
CID 163441376

Frequently Asked Questions

What is the IUPAC name of methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid?
The IUPAC name of methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid (CID 122427742) is methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid.
What is the SMILES notation for methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid?
The canonical SMILES for methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid is C#CCNC(=O)CCCCCOP(C)(=O)O.
What is the InChIKey of methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid?
The InChIKey is RPQLHPNCSIGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO4P/c1-3-8-11-10(12)7-5-4-6-9-15-16(2,13)14/h1H,4-9H2,2H3,(H,11,12)(H,13,14).
What are the key properties of methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid?
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid has a molecular weight of 247.23 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid is sourced from PubChem (CID 122427742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).