3-propoxypropyl dihydrogen phosphate

C6H15O5P — CID 87328262

IUPAC3-propoxypropyl dihydrogen phosphate
SMILESCCCOCCCOP(=O)(O)O
InChIInChI=1S/C6H15O5P/c1-2-4-10-5-3-6-11-12(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKeyQOQKZQSAKWWSOT-UHFFFAOYSA-N
MW198.15 g/mol
LogP0.91
Rot. Bonds7

About 3-propoxypropyl dihydrogen phosphate

3-propoxypropyl dihydrogen phosphate (PubChem CID 87328262) has the molecular formula C6H15O5P and a molecular weight of 198.15 g/mol. Its IUPAC name is 3-propoxypropyl dihydrogen phosphate.

Molecular Properties

Compound Name3-propoxypropyl dihydrogen phosphate
PubChem CID87328262
Molecular FormulaC6H15O5P
Molecular Weight198.15 g/mol
Exact Mass198.07
IUPAC Name3-propoxypropyl dihydrogen phosphate
SMILESCCCOCCCOP(=O)(O)O
InChIInChI=1S/C6H15O5P/c1-2-4-10-5-3-6-11-12(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKeyQOQKZQSAKWWSOT-UHFFFAOYSA-N
XLogP0.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 50.91
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'}

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Related Compounds

azane;butyl dihydrogen phosphate
CID 173333807
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
3-propoxypropylphosphonic acid
CID 89355602
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of 3-propoxypropyl dihydrogen phosphate?
The IUPAC name of 3-propoxypropyl dihydrogen phosphate (CID 87328262) is 3-propoxypropyl dihydrogen phosphate.
What is the SMILES notation for 3-propoxypropyl dihydrogen phosphate?
The canonical SMILES for 3-propoxypropyl dihydrogen phosphate is CCCOCCCOP(=O)(O)O.
What is the InChIKey of 3-propoxypropyl dihydrogen phosphate?
The InChIKey is QOQKZQSAKWWSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O5P/c1-2-4-10-5-3-6-11-12(7,8)9/h2-6H2,1H3,(H2,7,8,9).
What are the key properties of 3-propoxypropyl dihydrogen phosphate?
3-propoxypropyl dihydrogen phosphate has a molecular weight of 198.15 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxypropyl dihydrogen phosphate is sourced from PubChem (CID 87328262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).