butane-1,1,4,4-tetrol

C4H10O4 — CID 5247405

IUPACbutane-1,1,4,4-tetrol
SMILESOC(O)CCC(O)O
InChIInChI=1S/C4H10O4/c5-3(6)1-2-4(7)8/h3-8H,1-2H2
InChIKeyLYGJUHQDLQALGX-UHFFFAOYSA-N
MW122.12 g/mol
LogP-1.61
Rot. Bonds3

About butane-1,1,4,4-tetrol

butane-1,1,4,4-tetrol (PubChem CID 5247405) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is butane-1,1,4,4-tetrol.

Molecular Properties

Compound Namebutane-1,1,4,4-tetrol
PubChem CID5247405
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Namebutane-1,1,4,4-tetrol
SMILESOC(O)CCC(O)O
InChIInChI=1S/C4H10O4/c5-3(6)1-2-4(7)8/h3-8H,1-2H2
InChIKeyLYGJUHQDLQALGX-UHFFFAOYSA-N
XLogP-1.61
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,1,4,4-tetrol?
The IUPAC name of butane-1,1,4,4-tetrol (CID 5247405) is butane-1,1,4,4-tetrol.
What is the SMILES notation for butane-1,1,4,4-tetrol?
The canonical SMILES for butane-1,1,4,4-tetrol is OC(O)CCC(O)O.
What is the InChIKey of butane-1,1,4,4-tetrol?
The InChIKey is LYGJUHQDLQALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c5-3(6)1-2-4(7)8/h3-8H,1-2H2.
What are the key properties of butane-1,1,4,4-tetrol?
butane-1,1,4,4-tetrol has a molecular weight of 122.12 g/mol, XLogP of -1.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,4,4-tetrol is sourced from PubChem (CID 5247405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).