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

C16H18O4 — CID 14852609

IUPAC4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol
SMILESOc1ccc(CCCCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C16H18O4/c17-13-7-5-11(9-15(13)19)3-1-2-4-12-6-8-14(18)16(20)10-12/h5-10,17-20H,1-4H2
InChIKeyJMYXNUMGPRHHBC-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.07
Rot. Bonds5

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

4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol (PubChem CID 14852609) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol
PubChem CID14852609
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol
SMILESOc1ccc(CCCCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C16H18O4/c17-13-7-5-11(9-15(13)19)3-1-2-4-12-6-8-14(18)16(20)10-12/h5-10,17-20H,1-4H2
InChIKeyJMYXNUMGPRHHBC-UHFFFAOYSA-N
XLogP3.07
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol (CID 14852609) is 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol is Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol?
The InChIKey is JMYXNUMGPRHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-13-7-5-11(9-15(13)19)3-1-2-4-12-6-8-14(18)16(20)10-12/h5-10,17-20H,1-4H2.
What are the key properties of 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol?
4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol has a molecular weight of 274.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydroxyphenyl)butyl]benzene-1,2-diol is sourced from PubChem (CID 14852609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).