butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate

C12H16O5 — CID 66617202

IUPACbutyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILESCCCCOC(=O)[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16O5/c1-2-3-6-17-12(16)11(15)8-4-5-9(13)10(14)7-8/h4-5,7,11,13-15H,2-3,6H2,1H3/t11-/m1/s1
InChIKeyJTLJURNKYZFRMM-LLVKDONJSA-N
MW240.25 g/mol
LogP1.47
Rot. Bonds5

About butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate

butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate (PubChem CID 66617202) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namebutyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
PubChem CID66617202
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namebutyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILESCCCCOC(=O)[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16O5/c1-2-3-6-17-12(16)11(15)8-4-5-9(13)10(14)7-8/h4-5,7,11,13-15H,2-3,6H2,1H3/t11-/m1/s1
InChIKeyJTLJURNKYZFRMM-LLVKDONJSA-N
XLogP1.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
CID 22283713
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 69048784
nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate (CID 66617202) is butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate is CCCCOC(=O)[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
The InChIKey is JTLJURNKYZFRMM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-3-6-17-12(16)11(15)8-4-5-9(13)10(14)7-8/h4-5,7,11,13-15H,2-3,6H2,1H3/t11-/m1/s1.
What are the key properties of butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate has a molecular weight of 240.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 66617202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).