butane-1,4-diol;3,4,5-trihydroxybenzoic acid

C11H16O7 — CID 20505808

IUPACbutane-1,4-diol;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.OCCCCO
InChIInChI=1S/C7H6O5.C4H10O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;5-3-1-2-4-6/h1-2,8-10H,(H,11,12);5-6H,1-4H2
InChIKeyGMOAJWPNXJKLIH-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.25
Rot. Bonds4

About butane-1,4-diol;3,4,5-trihydroxybenzoic acid

butane-1,4-diol;3,4,5-trihydroxybenzoic acid (PubChem CID 20505808) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is butane-1,4-diol;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Namebutane-1,4-diol;3,4,5-trihydroxybenzoic acid
PubChem CID20505808
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namebutane-1,4-diol;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.OCCCCO
InChIInChI=1S/C7H6O5.C4H10O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;5-3-1-2-4-6/h1-2,8-10H,(H,11,12);5-6H,1-4H2
InChIKeyGMOAJWPNXJKLIH-UHFFFAOYSA-N
XLogP0.25
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.24
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzoic acid
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strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;3,4,5-trihydroxybenzoic acid?
The IUPAC name of butane-1,4-diol;3,4,5-trihydroxybenzoic acid (CID 20505808) is butane-1,4-diol;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for butane-1,4-diol;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for butane-1,4-diol;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.OCCCCO.
What is the InChIKey of butane-1,4-diol;3,4,5-trihydroxybenzoic acid?
The InChIKey is GMOAJWPNXJKLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C4H10O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;5-3-1-2-4-6/h1-2,8-10H,(H,11,12);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;3,4,5-trihydroxybenzoic acid?
butane-1,4-diol;3,4,5-trihydroxybenzoic acid has a molecular weight of 260.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 20505808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).