3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid

C16H36O10P2 — CID 156663536

IUPAC3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid
SMILESCC(C)OP(=O)(O)OCCCOCC(CO)COCCCOP(=O)(O)C(C)C
InChIInChI=1S/C16H36O10P2/c1-14(2)26-28(20,21)25-10-6-8-23-13-16(11-17)12-22-7-5-9-24-27(18,19)15(3)4/h14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYLSOOYRJPAZBAT-UHFFFAOYSA-N
MW450.40 g/mol
LogP2.56
Rot. Bonds18

About 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid

3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid (PubChem CID 156663536) has the molecular formula C16H36O10P2 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid
PubChem CID156663536
Molecular FormulaC16H36O10P2
Molecular Weight450.40 g/mol
Exact Mass450.18
IUPAC Name3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid
SMILESCC(C)OP(=O)(O)OCCCOCC(CO)COCCCOP(=O)(O)C(C)C
InChIInChI=1S/C16H36O10P2/c1-14(2)26-28(20,21)25-10-6-8-23-13-16(11-17)12-22-7-5-9-24-27(18,19)15(3)4/h14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYLSOOYRJPAZBAT-UHFFFAOYSA-N
XLogP2.56
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate
CID 162209741
propan-2-yl 9-propan-2-yloxynonyl hydrogen phosphate
CID 90328876
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
propan-2-yl 2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl hydrogen phosphate
CID 168833294
(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate
CID 129147562
2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 155766204
hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium
CID 153443823
methyl 3-propan-2-yloxypropyl hydrogen phosphate
CID 89017051
2-[2-(2-methylpropanoylamino)ethoxy]ethyl propan-2-yl hydrogen phosphate
CID 176600894
3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 90164494
tris(2-hydroxyethyl)-[2-[hydroxy(propan-2-yl)phosphoryl]oxyethyl]azanium
CID 149237603
ethyl-[2-hydroxy-3-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]propoxy]phosphinic acid
CID 166907584

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid?
The IUPAC name of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid (CID 156663536) is 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid is CC(C)OP(=O)(O)OCCCOCC(CO)COCCCOP(=O)(O)C(C)C.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid?
The InChIKey is YLSOOYRJPAZBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O10P2/c1-14(2)26-28(20,21)25-10-6-8-23-13-16(11-17)12-22-7-5-9-24-27(18,19)15(3)4/h14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid?
3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid has a molecular weight of 450.40 g/mol, XLogP of 2.56, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 156663536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).