1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid

C3H13O14P3 — CID 88683784

IUPAC1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid
SMILESCC(=O)C(O)O.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C3H6O3.H4O7P2.H3O4P/c1-2(4)3(5)6;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h3,5-6H,1H3;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)
InChIKeyMZVASYOMABSHIA-UHFFFAOYSA-N
MW366.05 g/mol
LogP-2.85
Rot. Bonds3

About 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid

1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid (PubChem CID 88683784) has the molecular formula C3H13O14P3 and a molecular weight of 366.05 g/mol. Its IUPAC name is 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid
PubChem CID88683784
Molecular FormulaC3H13O14P3
Molecular Weight366.05 g/mol
Exact Mass365.95
IUPAC Name1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid
SMILESCC(=O)C(O)O.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C3H6O3.H4O7P2.H3O4P/c1-2(4)3(5)6;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h3,5-6H,1H3;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)
InChIKeyMZVASYOMABSHIA-UHFFFAOYSA-N
XLogP-2.85
TPSA259.58 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.05
LogP ≤ 5-2.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
acetic acid;phosphono dihydrogen phosphate;phosphoric acid
CID 88733603
manganese;phosphono dihydrogen phosphate;phosphoric acid
CID 174967015
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835
hafnium;phosphono dihydrogen phosphate
CID 173013366
phosphono dihydrogen phosphate;tellane
CID 174550958
phosphono dihydrogen phosphate;silver
CID 131872547
dialuminum;phosphono dihydrogen phosphate
CID 175801807
tricalcium;1,1-dihydroxypropan-2-one;diphosphate
CID 159230543
azane;hydron;phosphono dihydrogen phosphate
CID 173267420
magnesium pyrophosphate hydrate
CID 176515646
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid?
The IUPAC name of 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid (CID 88683784) is 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid?
The canonical SMILES for 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid is CC(=O)C(O)O.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid?
The InChIKey is MZVASYOMABSHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.H4O7P2.H3O4P/c1-2(4)3(5)6;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h3,5-6H,1H3;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4).
What are the key properties of 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid?
1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid has a molecular weight of 366.05 g/mol, XLogP of -2.85, 3 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 88683784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).