3-hydroxypropyl dihydrogen phosphate;phosphoric acid

C3H12O9P2 — CID 139534091

IUPAC3-hydroxypropyl dihydrogen phosphate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)OCCCO
InChIInChI=1S/C3H9O5P.H3O4P/c4-2-1-3-8-9(5,6)7;1-5(2,3)4/h4H,1-3H2,(H2,5,6,7);(H3,1,2,3,4)
InChIKeyCMIONHKYOHOXGI-UHFFFAOYSA-N
MW254.07 g/mol
LogP-1.45
Rot. Bonds4

About 3-hydroxypropyl dihydrogen phosphate;phosphoric acid

3-hydroxypropyl dihydrogen phosphate;phosphoric acid (PubChem CID 139534091) has the molecular formula C3H12O9P2 and a molecular weight of 254.07 g/mol. Its IUPAC name is 3-hydroxypropyl dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name3-hydroxypropyl dihydrogen phosphate;phosphoric acid
PubChem CID139534091
Molecular FormulaC3H12O9P2
Molecular Weight254.07 g/mol
Exact Mass254.00
IUPAC Name3-hydroxypropyl dihydrogen phosphate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)OCCCO
InChIInChI=1S/C3H9O5P.H3O4P/c4-2-1-3-8-9(5,6)7;1-5(2,3)4/h4H,1-3H2,(H2,5,6,7);(H3,1,2,3,4)
InChIKeyCMIONHKYOHOXGI-UHFFFAOYSA-N
XLogP-1.45
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.07
LogP ≤ 5-1.45
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-hydroxydodecyl dihydrogen phosphate
CID 24830904
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
2-hydroxyethyl dihydrogen phosphate;phosphoric acid
CID 155226574
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
ethene;2-hydroxyethyl dihydrogen phosphate
CID 173023199
dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
CID 174231614
34-sulfanyltetratriacontyl dihydrogen phosphate
CID 87681272
3-(2-hydroxyethylamino)propyl dihydrogen phosphate
CID 10655598
chloro 3-hydroxypropyl hydrogen phosphate
CID 87143466
aminomethyl(3-hydroxypropoxy)phosphinic acid
CID 154247476
azane;3-bromopropyl dihydrogen phosphate
CID 174914658

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl dihydrogen phosphate;phosphoric acid?
The IUPAC name of 3-hydroxypropyl dihydrogen phosphate;phosphoric acid (CID 139534091) is 3-hydroxypropyl dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for 3-hydroxypropyl dihydrogen phosphate;phosphoric acid?
The canonical SMILES for 3-hydroxypropyl dihydrogen phosphate;phosphoric acid is O=P(O)(O)O.O=P(O)(O)OCCCO.
What is the InChIKey of 3-hydroxypropyl dihydrogen phosphate;phosphoric acid?
The InChIKey is CMIONHKYOHOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O5P.H3O4P/c4-2-1-3-8-9(5,6)7;1-5(2,3)4/h4H,1-3H2,(H2,5,6,7);(H3,1,2,3,4).
What are the key properties of 3-hydroxypropyl dihydrogen phosphate;phosphoric acid?
3-hydroxypropyl dihydrogen phosphate;phosphoric acid has a molecular weight of 254.07 g/mol, XLogP of -1.45, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 139534091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).