2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol

C9H12O4 — CID 146954758

IUPAC2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
SMILESCOc1cc(CC(O)O)ccc1O
InChIInChI=1S/C9H12O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,9-12H,5H2,1H3
InChIKeyAJKNJPFLEJIRIS-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.25
Rot. Bonds3

About 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol

2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol (PubChem CID 146954758) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
PubChem CID146954758
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
SMILESCOc1cc(CC(O)O)ccc1O
InChIInChI=1S/C9H12O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,9-12H,5H2,1H3
InChIKeyAJKNJPFLEJIRIS-UHFFFAOYSA-N
XLogP0.25
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
4-(2-iodopropyl)-2-methoxyphenol
CID 89111818
4-(2-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 139528685
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-[2-(hydroxyamino)propyl]-2-methoxyphenol
CID 45091599
(4-hydroxy-3-methoxyphenyl)methylazanium chloride
CID 11745412
4-[4-(4-ethenyl-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 18716327
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
4-[(2R)-2-(ethylamino)propyl]-2-methoxyphenol
CID 100950888
4-[(2R,3R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methylphosphanyloxy-2-(methylphosphanyloxymethyl)butyl]-2-methoxyphenol
CID 155415603
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015
4-(iodomethyl)-2-methoxyphenol
CID 15255516

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol (CID 146954758) is 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol is COc1cc(CC(O)O)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol?
The InChIKey is AJKNJPFLEJIRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,9-12H,5H2,1H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol?
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol has a molecular weight of 184.19 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol is sourced from PubChem (CID 146954758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).