3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol

C14H22O6 — CID 3020610

IUPAC3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol
SMILESCC(O)CC(O)c1ccc(O)c(O)c1C(O)CC(C)O
InChIInChI=1S/C14H22O6/c1-7(15)5-11(18)9-3-4-10(17)14(20)13(9)12(19)6-8(2)16/h3-4,7-8,11-12,15-20H,5-6H2,1-2H3
InChIKeyLLYJFEWETFSPJK-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.71
Rot. Bonds6

About 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol

3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol (PubChem CID 3020610) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol
PubChem CID3020610
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol
SMILESCC(O)CC(O)c1ccc(O)c(O)c1C(O)CC(C)O
InChIInChI=1S/C14H22O6/c1-7(15)5-11(18)9-3-4-10(17)14(20)13(9)12(19)6-8(2)16/h3-4,7-8,11-12,15-20H,5-6H2,1-2H3
InChIKeyLLYJFEWETFSPJK-UHFFFAOYSA-N
XLogP0.71
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.32
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

2-(1-hydroxy-3-methylbutyl)benzene-1,4-diol
CID 130034047
1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol
CID 123773896
3-(1,4-dihydroxypentyl)benzene-1,2-diol
CID 18798728
4-(1-bromoethyl)benzene-1,2,3-triol
CID 139940649
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-3-methylbenzene-1,2-diol
CID 67042709
2,3,6-tri(butan-2-yl)phenol
CID 101292764
(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
CID 101168301
2-(2-amino-1-hydroxyethyl)-6-methyl-3-propan-2-ylphenol
CID 84677143
4-fluoro-3-(2-hydroxypropyl)benzene-1,2-diol
CID 117280369
3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
CID 11229010
2-fluoro-4-(1-hydroxyethyl)benzene-1,3-diol
CID 117276916
benzene-1,2,3,4-tetrol;methanol
CID 174976921

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol?
The IUPAC name of 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol (CID 3020610) is 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol.
What is the SMILES notation for 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol?
The canonical SMILES for 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol is CC(O)CC(O)c1ccc(O)c(O)c1C(O)CC(C)O.
What is the InChIKey of 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol?
The InChIKey is LLYJFEWETFSPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-7(15)5-11(18)9-3-4-10(17)14(20)13(9)12(19)6-8(2)16/h3-4,7-8,11-12,15-20H,5-6H2,1-2H3.
What are the key properties of 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol?
3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol has a molecular weight of 286.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol is sourced from PubChem (CID 3020610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).