acetic acid;ethane-1,2-diol;phosphoric acid

C10H25O14P — CID 161248313

IUPACacetic acid;ethane-1,2-diol;phosphoric acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=P(O)(O)O.OCCO
InChIInChI=1S/4C2H4O2.C2H6O2.H3O4P/c4*1-2(3)4;3-1-2-4;1-5(2,3)4/h4*1H3,(H,3,4);3-4H,1-2H2;(H3,1,2,3,4)
InChIKeyVAXVXBGKQWVEGO-UHFFFAOYSA-N
MW400.27 g/mol
LogP-1.59
Rot. Bonds1

About acetic acid;ethane-1,2-diol;phosphoric acid

acetic acid;ethane-1,2-diol;phosphoric acid (PubChem CID 161248313) has the molecular formula C10H25O14P and a molecular weight of 400.27 g/mol. Its IUPAC name is acetic acid;ethane-1,2-diol;phosphoric acid.

Molecular Properties

Compound Nameacetic acid;ethane-1,2-diol;phosphoric acid
PubChem CID161248313
Molecular FormulaC10H25O14P
Molecular Weight400.27 g/mol
Exact Mass400.10
IUPAC Nameacetic acid;ethane-1,2-diol;phosphoric acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=P(O)(O)O.OCCO
InChIInChI=1S/4C2H4O2.C2H6O2.H3O4P/c4*1-2(3)4;3-1-2-4;1-5(2,3)4/h4*1H3,(H,3,4);3-4H,1-2H2;(H3,1,2,3,4)
InChIKeyVAXVXBGKQWVEGO-UHFFFAOYSA-N
XLogP-1.59
TPSA267.42 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 162090044
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CID 174873923
acetic acid;boric acid;phosphoric acid
CID 87603832
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CID 158462178
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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane-1,2-diol;phosphoric acid?
The IUPAC name of acetic acid;ethane-1,2-diol;phosphoric acid (CID 161248313) is acetic acid;ethane-1,2-diol;phosphoric acid.
What is the SMILES notation for acetic acid;ethane-1,2-diol;phosphoric acid?
The canonical SMILES for acetic acid;ethane-1,2-diol;phosphoric acid is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=P(O)(O)O.OCCO.
What is the InChIKey of acetic acid;ethane-1,2-diol;phosphoric acid?
The InChIKey is VAXVXBGKQWVEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C2H4O2.C2H6O2.H3O4P/c4*1-2(3)4;3-1-2-4;1-5(2,3)4/h4*1H3,(H,3,4);3-4H,1-2H2;(H3,1,2,3,4).
What are the key properties of acetic acid;ethane-1,2-diol;phosphoric acid?
acetic acid;ethane-1,2-diol;phosphoric acid has a molecular weight of 400.27 g/mol, XLogP of -1.59, 1 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane-1,2-diol;phosphoric acid is sourced from PubChem (CID 161248313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).