4,4-dihydroxybutan-1-olate

C4H9O3- — CID 58318289

IUPAC4,4-dihydroxybutan-1-olate
SMILES[O-]CCCC(O)O
InChIInChI=1S/C4H9O3/c5-3-1-2-4(6)7/h4,6-7H,1-3H2/q-1
InChIKeyLBLDEESACJQXPO-UHFFFAOYSA-N
MW105.11 g/mol
LogP-1.56
Rot. Bonds3

About 4,4-dihydroxybutan-1-olate

4,4-dihydroxybutan-1-olate (PubChem CID 58318289) has the molecular formula C4H9O3- and a molecular weight of 105.11 g/mol. Its IUPAC name is 4,4-dihydroxybutan-1-olate.

Molecular Properties

Compound Name4,4-dihydroxybutan-1-olate
PubChem CID58318289
Molecular FormulaC4H9O3-
Molecular Weight105.11 g/mol
Exact Mass105.06
IUPAC Name4,4-dihydroxybutan-1-olate
SMILES[O-]CCCC(O)O
InChIInChI=1S/C4H9O3/c5-3-1-2-4(6)7/h4,6-7H,1-3H2/q-1
InChIKeyLBLDEESACJQXPO-UHFFFAOYSA-N
XLogP-1.56
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.11
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,4-dihydroxybutan-1-olate?
The IUPAC name of 4,4-dihydroxybutan-1-olate (CID 58318289) is 4,4-dihydroxybutan-1-olate.
What is the SMILES notation for 4,4-dihydroxybutan-1-olate?
The canonical SMILES for 4,4-dihydroxybutan-1-olate is [O-]CCCC(O)O.
What is the InChIKey of 4,4-dihydroxybutan-1-olate?
The InChIKey is LBLDEESACJQXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O3/c5-3-1-2-4(6)7/h4,6-7H,1-3H2/q-1.
What are the key properties of 4,4-dihydroxybutan-1-olate?
4,4-dihydroxybutan-1-olate has a molecular weight of 105.11 g/mol, XLogP of -1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxybutan-1-olate is sourced from PubChem (CID 58318289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).