1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol

C12H18O4 — CID 171872248

IUPAC1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
SMILESOCCc1ccccc1C(O)C(O)CCO
InChIInChI=1S/C12H18O4/c13-7-5-9-3-1-2-4-10(9)12(16)11(15)6-8-14/h1-4,11-16H,5-8H2
InChIKeyWMFUEDHVVKVTRT-UHFFFAOYSA-N
MW226.27 g/mol
LogP-0.00
Rot. Bonds6

About 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol

1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol (PubChem CID 171872248) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
PubChem CID171872248
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
SMILESOCCc1ccccc1C(O)C(O)CCO
InChIInChI=1S/C12H18O4/c13-7-5-9-3-1-2-4-10(9)12(16)11(15)6-8-14/h1-4,11-16H,5-8H2
InChIKeyWMFUEDHVVKVTRT-UHFFFAOYSA-N
XLogP-0.00
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
N-[3,4-dihydroxy-4-[2-(3-hydroxypropyl)phenyl]butyl]acetamide
CID 171883384
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol
CID 171873034
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
CID 171873026
N-[2,3-dihydroxy-3-[2-(3-hydroxypropyl)phenyl]propyl]acetamide
CID 170830393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol?
The IUPAC name of 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol (CID 171872248) is 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol?
The canonical SMILES for 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol is OCCc1ccccc1C(O)C(O)CCO.
What is the InChIKey of 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol?
The InChIKey is WMFUEDHVVKVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-7-5-9-3-1-2-4-10(9)12(16)11(15)6-8-14/h1-4,11-16H,5-8H2.
What are the key properties of 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol?
1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol has a molecular weight of 226.27 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol is sourced from PubChem (CID 171872248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).