[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid

C9H21NO8P2 — CID 129105080

IUPAC[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid
SMILESO=C(CCCCCCCO)NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO8P2/c11-7-5-3-1-2-4-6-8(12)10-9(19(13,14)15)20(16,17)18/h9,11H,1-7H2,(H,10,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyJXQCZDNKZUSWIZ-UHFFFAOYSA-N
MW333.21 g/mol
LogP0.07
Rot. Bonds10

About [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid

[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid (PubChem CID 129105080) has the molecular formula C9H21NO8P2 and a molecular weight of 333.21 g/mol. Its IUPAC name is [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid
PubChem CID129105080
Molecular FormulaC9H21NO8P2
Molecular Weight333.21 g/mol
Exact Mass333.07
IUPAC Name[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid
SMILESO=C(CCCCCCCO)NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO8P2/c11-7-5-3-1-2-4-6-8(12)10-9(19(13,14)15)20(16,17)18/h9,11H,1-7H2,(H,10,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyJXQCZDNKZUSWIZ-UHFFFAOYSA-N
XLogP0.07
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.21
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-hydroxydodecanehydrazide
CID 12718243
N,16-dihydroxyhexadecanamide
CID 87686064
10-hydroxy-N-(3-methylpentan-2-yl)decanamide
CID 177174956
20-hydroxy-N-[2-hydroxy-3-(20-hydroxyicosanoylamino)propyl]icosanamide
CID 87382092
N-[1-(dimethylamino)propan-2-yl]-5-hydroxypentanamide
CID 82949799
5-hydroxy-N-[3-oxo-3-(propan-2-ylamino)propyl]pentanamide
CID 112549766
5-hydroxy-N-(1-methoxypropan-2-yl)pentanamide
CID 79199618
7-hydroxy-2-oxoheptanal
CID 19737750
N,N'-di(propan-2-yl)decanediamide
CID 58997511
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
30-hydroxytriacontanoate
CID 71768153

Frequently Asked Questions

What is the IUPAC name of [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid (CID 129105080) is [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid is O=C(CCCCCCCO)NC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid?
The InChIKey is JXQCZDNKZUSWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO8P2/c11-7-5-3-1-2-4-6-8(12)10-9(19(13,14)15)20(16,17)18/h9,11H,1-7H2,(H,10,12)(H2,13,14,15)(H2,16,17,18).
What are the key properties of [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid?
[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid has a molecular weight of 333.21 g/mol, XLogP of 0.07, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 129105080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).