hydroxy 3-oxopropyl hydrogen phosphate

C3H7O6P — CID 87669219

IUPAChydroxy 3-oxopropyl hydrogen phosphate
SMILESO=CCCOP(=O)(O)OO
InChIInChI=1S/C3H7O6P/c4-2-1-3-8-10(6,7)9-5/h2,5H,1,3H2,(H,6,7)
InChIKeyFTVIQTHHVNYIRO-UHFFFAOYSA-N
MW170.06 g/mol
LogP0.18
Rot. Bonds5

About hydroxy 3-oxopropyl hydrogen phosphate

hydroxy 3-oxopropyl hydrogen phosphate (PubChem CID 87669219) has the molecular formula C3H7O6P and a molecular weight of 170.06 g/mol. Its IUPAC name is hydroxy 3-oxopropyl hydrogen phosphate.

Molecular Properties

Compound Namehydroxy 3-oxopropyl hydrogen phosphate
PubChem CID87669219
Molecular FormulaC3H7O6P
Molecular Weight170.06 g/mol
Exact Mass170.00
IUPAC Namehydroxy 3-oxopropyl hydrogen phosphate
SMILESO=CCCOP(=O)(O)OO
InChIInChI=1S/C3H7O6P/c4-2-1-3-8-10(6,7)9-5/h2,5H,1,3H2,(H,6,7)
InChIKeyFTVIQTHHVNYIRO-UHFFFAOYSA-N
XLogP0.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butanedial;phosphoric acid
CID 138592016
sodium;hydride;6-oxohexyl phosphono hydrogen phosphate
CID 174569917
3-methoxypropanal;titanium
CID 87154259
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 129055846
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487
5-hydroxypent-4-enal
CID 174674812
naphthalen-2-yl 6-oxohexyl hydrogen phosphate
CID 118492240
4-chlorobut-3-enyl dihydrogen phosphate
CID 154328180
dibutyl hydrogen phosphate
CID 158586372
bis(2-but-2-en-2-yloxyethyl) hydrogen phosphate
CID 171482069
3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid
CID 126688943
bis(2-trimethylsilylethyl) hydrogen phosphate
CID 87816838

Frequently Asked Questions

What is the IUPAC name of hydroxy 3-oxopropyl hydrogen phosphate?
The IUPAC name of hydroxy 3-oxopropyl hydrogen phosphate (CID 87669219) is hydroxy 3-oxopropyl hydrogen phosphate.
What is the SMILES notation for hydroxy 3-oxopropyl hydrogen phosphate?
The canonical SMILES for hydroxy 3-oxopropyl hydrogen phosphate is O=CCCOP(=O)(O)OO.
What is the InChIKey of hydroxy 3-oxopropyl hydrogen phosphate?
The InChIKey is FTVIQTHHVNYIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O6P/c4-2-1-3-8-10(6,7)9-5/h2,5H,1,3H2,(H,6,7).
What are the key properties of hydroxy 3-oxopropyl hydrogen phosphate?
hydroxy 3-oxopropyl hydrogen phosphate has a molecular weight of 170.06 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy 3-oxopropyl hydrogen phosphate is sourced from PubChem (CID 87669219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).