butane-1,4-diol;furan-2,3-dicarboxylic acid

C10H14O7 — CID 174665492

IUPACbutane-1,4-diol;furan-2,3-dicarboxylic acid
SMILESO=C(O)c1ccoc1C(=O)O.OCCCCO
InChIInChI=1S/C6H4O5.C4H10O2/c7-5(8)3-1-2-11-4(3)6(9)10;5-3-1-2-4-6/h1-2H,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyGSHRSIJXUYCGFF-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.43
Rot. Bonds5

About butane-1,4-diol;furan-2,3-dicarboxylic acid

butane-1,4-diol;furan-2,3-dicarboxylic acid (PubChem CID 174665492) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is butane-1,4-diol;furan-2,3-dicarboxylic acid.

Molecular Properties

Compound Namebutane-1,4-diol;furan-2,3-dicarboxylic acid
PubChem CID174665492
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Namebutane-1,4-diol;furan-2,3-dicarboxylic acid
SMILESO=C(O)c1ccoc1C(=O)O.OCCCCO
InChIInChI=1S/C6H4O5.C4H10O2/c7-5(8)3-1-2-11-4(3)6(9)10;5-3-1-2-4-6/h1-2H,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyGSHRSIJXUYCGFF-UHFFFAOYSA-N
XLogP0.43
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;furan-2,3-dicarboxylic acid?
The IUPAC name of butane-1,4-diol;furan-2,3-dicarboxylic acid (CID 174665492) is butane-1,4-diol;furan-2,3-dicarboxylic acid.
What is the SMILES notation for butane-1,4-diol;furan-2,3-dicarboxylic acid?
The canonical SMILES for butane-1,4-diol;furan-2,3-dicarboxylic acid is O=C(O)c1ccoc1C(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;furan-2,3-dicarboxylic acid?
The InChIKey is GSHRSIJXUYCGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O5.C4H10O2/c7-5(8)3-1-2-11-4(3)6(9)10;5-3-1-2-4-6/h1-2H,(H,7,8)(H,9,10);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;furan-2,3-dicarboxylic acid?
butane-1,4-diol;furan-2,3-dicarboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;furan-2,3-dicarboxylic acid is sourced from PubChem (CID 174665492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).