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

C16H18O5 — CID 57005923

IUPAC4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
SMILESOc1ccc(CCCC(O)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C16H18O5/c17-12(11-5-7-14(19)16(21)9-11)3-1-2-10-4-6-13(18)15(20)8-10/h4-9,12,17-21H,1-3H2
InChIKeyYZTSDCOGKKZKJY-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.57
Rot. Bonds5

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

4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol (PubChem CID 57005923) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
PubChem CID57005923
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
SMILESOc1ccc(CCCC(O)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C16H18O5/c17-12(11-5-7-14(19)16(21)9-11)3-1-2-10-4-6-13(18)15(20)8-10/h4-9,12,17-21H,1-3H2
InChIKeyYZTSDCOGKKZKJY-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
CID 57182944
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
CID 23326154
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol (CID 57005923) is 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol is Oc1ccc(CCCC(O)c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol?
The InChIKey is YZTSDCOGKKZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-12(11-5-7-14(19)16(21)9-11)3-1-2-10-4-6-13(18)15(20)8-10/h4-9,12,17-21H,1-3H2.
What are the key properties of 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol?
4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol has a molecular weight of 290.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol is sourced from PubChem (CID 57005923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).