2-(3,5-dihydroxyphenoxy)butanoate

C10H11O5- — CID 18940228

IUPAC2-(3,5-dihydroxyphenoxy)butanoate
SMILESCCC(Oc1cc(O)cc(O)c1)C(=O)[O-]
InChIInChI=1S/C10H12O5/c1-2-9(10(13)14)15-8-4-6(11)3-7(12)5-8/h3-5,9,11-12H,2H2,1H3,(H,13,14)/p-1
InChIKeyXBBFEQHJRUAAKS-UHFFFAOYSA-M
MW211.19 g/mol
LogP0.01
Rot. Bonds4

About 2-(3,5-dihydroxyphenoxy)butanoate

2-(3,5-dihydroxyphenoxy)butanoate (PubChem CID 18940228) has the molecular formula C10H11O5- and a molecular weight of 211.19 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenoxy)butanoate.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenoxy)butanoate
PubChem CID18940228
Molecular FormulaC10H11O5-
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name2-(3,5-dihydroxyphenoxy)butanoate
SMILESCCC(Oc1cc(O)cc(O)c1)C(=O)[O-]
InChIInChI=1S/C10H12O5/c1-2-9(10(13)14)15-8-4-6(11)3-7(12)5-8/h3-5,9,11-12H,2H2,1H3,(H,13,14)/p-1
InChIKeyXBBFEQHJRUAAKS-UHFFFAOYSA-M
XLogP0.01
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180
(2R)-2-(3-methoxyphenoxy)butanoate
CID 7022552
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-[3-(hydroxyiminomethyl)phenoxy]butanoate
CID 57368913
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenoxy)butanoate?
The IUPAC name of 2-(3,5-dihydroxyphenoxy)butanoate (CID 18940228) is 2-(3,5-dihydroxyphenoxy)butanoate.
What is the SMILES notation for 2-(3,5-dihydroxyphenoxy)butanoate?
The canonical SMILES for 2-(3,5-dihydroxyphenoxy)butanoate is CCC(Oc1cc(O)cc(O)c1)C(=O)[O-].
What is the InChIKey of 2-(3,5-dihydroxyphenoxy)butanoate?
The InChIKey is XBBFEQHJRUAAKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O5/c1-2-9(10(13)14)15-8-4-6(11)3-7(12)5-8/h3-5,9,11-12H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(3,5-dihydroxyphenoxy)butanoate?
2-(3,5-dihydroxyphenoxy)butanoate has a molecular weight of 211.19 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenoxy)butanoate is sourced from PubChem (CID 18940228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).