2,2-dimethylpropane-1,3-diol;phosphoric acid

C5H15O6P — CID 71323687

IUPAC2,2-dimethylpropane-1,3-diol;phosphoric acid
SMILESCC(C)(CO)CO.O=P(O)(O)O
InChIInChI=1S/C5H12O2.H3O4P/c1-5(2,3-6)4-7;1-5(2,3)4/h6-7H,3-4H2,1-2H3;(H3,1,2,3,4)
InChIKeyYWUXDMLOOROGDX-UHFFFAOYSA-N
MW202.14 g/mol
LogP-0.93
Rot. Bonds2

About 2,2-dimethylpropane-1,3-diol;phosphoric acid

2,2-dimethylpropane-1,3-diol;phosphoric acid (PubChem CID 71323687) has the molecular formula C5H15O6P and a molecular weight of 202.14 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;phosphoric acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;phosphoric acid
PubChem CID71323687
Molecular FormulaC5H15O6P
Molecular Weight202.14 g/mol
Exact Mass202.06
IUPAC Name2,2-dimethylpropane-1,3-diol;phosphoric acid
SMILESCC(C)(CO)CO.O=P(O)(O)O
InChIInChI=1S/C5H12O2.H3O4P/c1-5(2,3-6)4-7;1-5(2,3)4/h6-7H,3-4H2,1-2H3;(H3,1,2,3,4)
InChIKeyYWUXDMLOOROGDX-UHFFFAOYSA-N
XLogP-0.93
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;phosphoric acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;phosphoric acid (CID 71323687) is 2,2-dimethylpropane-1,3-diol;phosphoric acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;phosphoric acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;phosphoric acid is CC(C)(CO)CO.O=P(O)(O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;phosphoric acid?
The InChIKey is YWUXDMLOOROGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.H3O4P/c1-5(2,3-6)4-7;1-5(2,3)4/h6-7H,3-4H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 2,2-dimethylpropane-1,3-diol;phosphoric acid?
2,2-dimethylpropane-1,3-diol;phosphoric acid has a molecular weight of 202.14 g/mol, XLogP of -0.93, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;phosphoric acid is sourced from PubChem (CID 71323687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).