5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol

C16H18O5 — CID 15135538

IUPAC5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol
SMILESOc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C16H18O5/c17-12-6-5-10(7-13(12)18)3-1-2-4-11-8-14(19)16(21)15(20)9-11/h5-9,17-21H,1-4H2
InChIKeyGXZGLDISPQDHLN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.78
Rot. Bonds5

About 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol

5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol (PubChem CID 15135538) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol
PubChem CID15135538
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol
SMILESOc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C16H18O5/c17-12-6-5-10(7-13(12)18)3-1-2-4-11-8-14(19)16(21)15(20)9-11/h5-9,17-21H,1-4H2
InChIKeyGXZGLDISPQDHLN-UHFFFAOYSA-N
XLogP2.78
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol?
The IUPAC name of 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol (CID 15135538) is 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol is Oc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O.
What is the InChIKey of 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol?
The InChIKey is GXZGLDISPQDHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-12-6-5-10(7-13(12)18)3-1-2-4-11-8-14(19)16(21)15(20)9-11/h5-9,17-21H,1-4H2.
What are the key properties of 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol?
5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol has a molecular weight of 290.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2,3-triol is sourced from PubChem (CID 15135538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).