3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid

C6H16O7P2 — CID 126688943

IUPAC3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid
SMILESCCCOP(=O)(O)OCCCP(=O)(O)O
InChIInChI=1S/C6H16O7P2/c1-2-4-12-15(10,11)13-5-3-6-14(7,8)9/h2-6H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyFBNNARFRWGPQFI-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.10
Rot. Bonds8

About 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid

3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid (PubChem CID 126688943) has the molecular formula C6H16O7P2 and a molecular weight of 262.13 g/mol. Its IUPAC name is 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid.

Molecular Properties

Compound Name3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid
PubChem CID126688943
Molecular FormulaC6H16O7P2
Molecular Weight262.13 g/mol
Exact Mass262.04
IUPAC Name3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid
SMILESCCCOP(=O)(O)OCCCP(=O)(O)O
InChIInChI=1S/C6H16O7P2/c1-2-4-12-15(10,11)13-5-3-6-14(7,8)9/h2-6H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyFBNNARFRWGPQFI-UHFFFAOYSA-N
XLogP1.10
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.10
H-Bond Donors ≤ 53
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

dibutyl hydrogen phosphate
CID 158586372
decyl propyl hydrogen phosphate
CID 87587050
3-propoxypropylphosphonic acid
CID 89355602
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
hexadecyl hexyl hydrogen phosphate
CID 15132676
butyl heptyl hydrogen phosphate
CID 86151412
dioctyl hydrogen phosphate;zinc
CID 20743274
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid?
The IUPAC name of 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid (CID 126688943) is 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid.
What is the SMILES notation for 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid?
The canonical SMILES for 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid is CCCOP(=O)(O)OCCCP(=O)(O)O.
What is the InChIKey of 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid?
The InChIKey is FBNNARFRWGPQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16O7P2/c1-2-4-12-15(10,11)13-5-3-6-14(7,8)9/h2-6H2,1H3,(H,10,11)(H2,7,8,9).
What are the key properties of 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid?
3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid has a molecular weight of 262.13 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid is sourced from PubChem (CID 126688943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).