2-oxopropyl phosphono hydrogen phosphate

C3H8O8P2 — CID 86022016

IUPAC2-oxopropyl phosphono hydrogen phosphate
SMILESCC(=O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H8O8P2/c1-3(4)2-10-13(8,9)11-12(5,6)7/h2H2,1H3,(H,8,9)(H2,5,6,7)
InChIKeyFBZXXWRZWYUJJB-UHFFFAOYSA-N
MW234.04 g/mol
LogP-0.20
Rot. Bonds5

About 2-oxopropyl phosphono hydrogen phosphate

2-oxopropyl phosphono hydrogen phosphate (PubChem CID 86022016) has the molecular formula C3H8O8P2 and a molecular weight of 234.04 g/mol. Its IUPAC name is 2-oxopropyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-oxopropyl phosphono hydrogen phosphate
PubChem CID86022016
Molecular FormulaC3H8O8P2
Molecular Weight234.04 g/mol
Exact Mass233.97
IUPAC Name2-oxopropyl phosphono hydrogen phosphate
SMILESCC(=O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H8O8P2/c1-3(4)2-10-13(8,9)11-12(5,6)7/h2H2,1H3,(H,8,9)(H2,5,6,7)
InChIKeyFBZXXWRZWYUJJB-UHFFFAOYSA-N
XLogP-0.20
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Hydroxyacetone phosphate
CID 150865
2-Oxobutyl phosphono hydrogen phosphate
CID 44363236
2-Oxopropyl phosphate
CID 17869396
(2-Oxo-3-phosphonooxypropyl) dihydrogen phosphate
CID 10890310
Glycerone triphosphate
CID 88683783
Phosphoric acid diethyl ester 2-oxo-propyl ester
CID 14804965
Bis(2-oxopropyl) hydrogen phosphate
CID 10104535
Dimethyl 2-oxopropyl phosphate
CID 14469675
Methoxy-oxo-(2-oxopropoxy)phosphanium
CID 21337595
1-Hydroperoxypropan-2-one;phosphoric acid
CID 21505158
(3-Hydroxy-2-oxopropyl) phosphono hydrogen phosphate
CID 57116248
Oxo-bis(2-oxopropoxy)phosphanium
CID 57191881

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl phosphono hydrogen phosphate?
The IUPAC name of 2-oxopropyl phosphono hydrogen phosphate (CID 86022016) is 2-oxopropyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-oxopropyl phosphono hydrogen phosphate?
The canonical SMILES for 2-oxopropyl phosphono hydrogen phosphate is CC(=O)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-oxopropyl phosphono hydrogen phosphate?
The InChIKey is FBZXXWRZWYUJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O8P2/c1-3(4)2-10-13(8,9)11-12(5,6)7/h2H2,1H3,(H,8,9)(H2,5,6,7).
What are the key properties of 2-oxopropyl phosphono hydrogen phosphate?
2-oxopropyl phosphono hydrogen phosphate has a molecular weight of 234.04 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl phosphono hydrogen phosphate is sourced from PubChem (CID 86022016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).