bis(3-hydroxypropyl) hydrogen phosphate

C6H15O6P — CID 18465607

IUPACbis(3-hydroxypropyl) hydrogen phosphate
SMILESO=P(O)(OCCCO)OCCCO
InChIInChI=1S/C6H15O6P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h7-8H,1-6H2,(H,9,10)
InChIKeyDWBWDSBGZPFQLD-UHFFFAOYSA-N
MW214.15 g/mol
LogP-0.12
Rot. Bonds8

About bis(3-hydroxypropyl) hydrogen phosphate

bis(3-hydroxypropyl) hydrogen phosphate (PubChem CID 18465607) has the molecular formula C6H15O6P and a molecular weight of 214.15 g/mol. Its IUPAC name is bis(3-hydroxypropyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3-hydroxypropyl) hydrogen phosphate
PubChem CID18465607
Molecular FormulaC6H15O6P
Molecular Weight214.15 g/mol
Exact Mass214.06
IUPAC Namebis(3-hydroxypropyl) hydrogen phosphate
SMILESO=P(O)(OCCCO)OCCCO
InChIInChI=1S/C6H15O6P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h7-8H,1-6H2,(H,9,10)
InChIKeyDWBWDSBGZPFQLD-UHFFFAOYSA-N
XLogP-0.12
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Phosphoric acid, butyl ester
CID 3033844
1,3-Propanediol, 1-(dihydrogen phosphate)
CID 151809
CID 49867457
CID 49867457
2,2-Dimethyl-1,3-propanediol phosphate
CID 21409654
2-Hydroxy-5,5-bis(hydroxymethyl)-1,3,2-dioxaphosphinane 2-oxide
CID 130124961
1-Dimethoxyphosphorylpropan-1-ol
CID 12495975
Tris-(3-hydroxypropyl) phosphate
CID 18380904
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
CID 18398370
Pentaerythritol bisphosphorate
CID 21881703
1,3-Propanediol-2-phosphonic acid
CID 23364688
1,3-Propanediol diphosphate
CID 52917881
Pentaerythritol diphosphate
CID 54417192

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxypropyl) hydrogen phosphate?
The IUPAC name of bis(3-hydroxypropyl) hydrogen phosphate (CID 18465607) is bis(3-hydroxypropyl) hydrogen phosphate.
What is the SMILES notation for bis(3-hydroxypropyl) hydrogen phosphate?
The canonical SMILES for bis(3-hydroxypropyl) hydrogen phosphate is O=P(O)(OCCCO)OCCCO.
What is the InChIKey of bis(3-hydroxypropyl) hydrogen phosphate?
The InChIKey is DWBWDSBGZPFQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O6P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h7-8H,1-6H2,(H,9,10).
What are the key properties of bis(3-hydroxypropyl) hydrogen phosphate?
bis(3-hydroxypropyl) hydrogen phosphate has a molecular weight of 214.15 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxypropyl) hydrogen phosphate is sourced from PubChem (CID 18465607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).