bis(1,1-dihydroxypropan-2-one);phosphoric acid

C6H15O10P — CID 87667441

IUPACbis(1,1-dihydroxypropan-2-one);phosphoric acid
SMILESCC(=O)C(O)O.CC(=O)C(O)O.O=P(O)(O)O
InChIInChI=1S/2C3H6O3.H3O4P/c2*1-2(4)3(5)6;1-5(2,3)4/h2*3,5-6H,1H3;(H3,1,2,3,4)
InChIKeyMXPOJGAZTYDWME-UHFFFAOYSA-N
MW278.15 g/mol
LogP-3.16
Rot. Bonds2

About bis(1,1-dihydroxypropan-2-one);phosphoric acid

bis(1,1-dihydroxypropan-2-one);phosphoric acid (PubChem CID 87667441) has the molecular formula C6H15O10P and a molecular weight of 278.15 g/mol. Its IUPAC name is bis(1,1-dihydroxypropan-2-one);phosphoric acid.

Molecular Properties

Compound Namebis(1,1-dihydroxypropan-2-one);phosphoric acid
PubChem CID87667441
Molecular FormulaC6H15O10P
Molecular Weight278.15 g/mol
Exact Mass278.04
IUPAC Namebis(1,1-dihydroxypropan-2-one);phosphoric acid
SMILESCC(=O)C(O)O.CC(=O)C(O)O.O=P(O)(O)O
InChIInChI=1S/2C3H6O3.H3O4P/c2*1-2(4)3(5)6;1-5(2,3)4/h2*3,5-6H,1H3;(H3,1,2,3,4)
InChIKeyMXPOJGAZTYDWME-UHFFFAOYSA-N
XLogP-3.16
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.15
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
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

1,1-dihydroxypropan-2-one;phosphono dihydrogen phosphate;phosphoric acid
CID 88683784
tricalcium;1,1-dihydroxypropan-2-one;diphosphate
CID 159230543
methanol;phosphoric acid;propan-2-one
CID 134563724
sodium;hydride;phosphoric acid;propan-2-one
CID 175134033
acetic acid;cobalt;phosphoric acid
CID 174842184
acetic acid;methanetriol
CID 174483633
1,1-dihydroxypropan-2-one;bis(2-hydroxyacetic acid)
CID 160783173
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
acetic acid;azane;phosphoric acid;zinc
CID 174918986
hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
CID 173158214
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
1,1-dihydroxypropan-2-one;propane-1,1,1-triol
CID 141396030

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dihydroxypropan-2-one);phosphoric acid?
The IUPAC name of bis(1,1-dihydroxypropan-2-one);phosphoric acid (CID 87667441) is bis(1,1-dihydroxypropan-2-one);phosphoric acid.
What is the SMILES notation for bis(1,1-dihydroxypropan-2-one);phosphoric acid?
The canonical SMILES for bis(1,1-dihydroxypropan-2-one);phosphoric acid is CC(=O)C(O)O.CC(=O)C(O)O.O=P(O)(O)O.
What is the InChIKey of bis(1,1-dihydroxypropan-2-one);phosphoric acid?
The InChIKey is MXPOJGAZTYDWME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O3.H3O4P/c2*1-2(4)3(5)6;1-5(2,3)4/h2*3,5-6H,1H3;(H3,1,2,3,4).
What are the key properties of bis(1,1-dihydroxypropan-2-one);phosphoric acid?
bis(1,1-dihydroxypropan-2-one);phosphoric acid has a molecular weight of 278.15 g/mol, XLogP of -3.16, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dihydroxypropan-2-one);phosphoric acid is sourced from PubChem (CID 87667441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).