butane-2,2,3,3-tetrol;phosphoric acid

C4H16O12P2 — CID 172831212

IUPACbutane-2,2,3,3-tetrol;phosphoric acid
SMILESCC(O)(O)C(C)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H10O4.2H3O4P/c1-3(5,6)4(2,7)8;2*1-5(2,3)4/h5-8H,1-2H3;2*(H3,1,2,3,4)
InChIKeyVNPPBYKAQOOIIZ-UHFFFAOYSA-N
MW318.11 g/mol
LogP-3.47
Rot. Bonds1

About butane-2,2,3,3-tetrol;phosphoric acid

butane-2,2,3,3-tetrol;phosphoric acid (PubChem CID 172831212) has the molecular formula C4H16O12P2 and a molecular weight of 318.11 g/mol. Its IUPAC name is butane-2,2,3,3-tetrol;phosphoric acid.

Molecular Properties

Compound Namebutane-2,2,3,3-tetrol;phosphoric acid
PubChem CID172831212
Molecular FormulaC4H16O12P2
Molecular Weight318.11 g/mol
Exact Mass318.01
IUPAC Namebutane-2,2,3,3-tetrol;phosphoric acid
SMILESCC(O)(O)C(C)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H10O4.2H3O4P/c1-3(5,6)4(2,7)8;2*1-5(2,3)4/h5-8H,1-2H3;2*(H3,1,2,3,4)
InChIKeyVNPPBYKAQOOIIZ-UHFFFAOYSA-N
XLogP-3.47
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.11
LogP ≤ 5-3.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

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

λ2-plumbane;phosphoric acid;scandium
CID 173050325
phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
CID 71361678
sodium;hydride;λ2-plumbane;phosphoric acid
CID 173229712
methanamine;phosphoric acid
CID 173433743
alumane;ethane;phosphoric acid
CID 173118040
calcium;hydride;λ2-plumbane;phosphoric acid
CID 173231245
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
phosphane;phosphoric acid
CID 172840180
phosphoric acid;hydrate
CID 22023151
phosphoric acid;octahydrate
CID 173160172
phosphoric acid;titanium
CID 173034953
alumane;phosphoric acid
CID 173406921

Frequently Asked Questions

What is the IUPAC name of butane-2,2,3,3-tetrol;phosphoric acid?
The IUPAC name of butane-2,2,3,3-tetrol;phosphoric acid (CID 172831212) is butane-2,2,3,3-tetrol;phosphoric acid.
What is the SMILES notation for butane-2,2,3,3-tetrol;phosphoric acid?
The canonical SMILES for butane-2,2,3,3-tetrol;phosphoric acid is CC(O)(O)C(C)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of butane-2,2,3,3-tetrol;phosphoric acid?
The InChIKey is VNPPBYKAQOOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4.2H3O4P/c1-3(5,6)4(2,7)8;2*1-5(2,3)4/h5-8H,1-2H3;2*(H3,1,2,3,4).
What are the key properties of butane-2,2,3,3-tetrol;phosphoric acid?
butane-2,2,3,3-tetrol;phosphoric acid has a molecular weight of 318.11 g/mol, XLogP of -3.47, 1 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,2,3,3-tetrol;phosphoric acid is sourced from PubChem (CID 172831212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).