2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate

C20H26O10 — CID 131740794

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CC(C)=O.CCOc1cc(C(O)C(=O)O)ccc1O
InChIInChI=1S/C10H12O5.C10H14O5/c1-2-15-8-5-6(3-4-7(8)11)9(12)10(13)14;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h3-5,9,11-12H,2H2,1H3,(H,13,14);1,4-6H2,2-3H3
InChIKeyMADPNDFHZZQUTJ-UHFFFAOYSA-N
MW426.42 g/mol
LogP1.54
Rot. Bonds10

About 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate

2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate (PubChem CID 131740794) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
PubChem CID131740794
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CC(C)=O.CCOc1cc(C(O)C(=O)O)ccc1O
InChIInChI=1S/C10H12O5.C10H14O5/c1-2-15-8-5-6(3-4-7(8)11)9(12)10(13)14;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h3-5,9,11-12H,2H2,1H3,(H,13,14);1,4-6H2,2-3H3
InChIKeyMADPNDFHZZQUTJ-UHFFFAOYSA-N
XLogP1.54
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid
CID 83043577
2-[acetyl(methyl)amino]-2-(3-ethoxy-4-hydroxyphenyl)acetic acid
CID 63704025
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171220395
2-[acetyl(ethyl)amino]-2-(3-ethoxy-4-hydroxyphenyl)acetic acid
CID 63701701
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
N-[1-(3-ethoxy-4-hydroxyphenyl)-2-methylpropyl]acetamide
CID 58190079
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
ethyl 3-(4-hydroxy-3-prop-2-enoxyphenyl)butanoate
CID 174368317

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate (CID 131740794) is 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CC(C)=O.CCOc1cc(C(O)C(=O)O)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The InChIKey is MADPNDFHZZQUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5.C10H14O5/c1-2-15-8-5-6(3-4-7(8)11)9(12)10(13)14;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h3-5,9,11-12H,2H2,1H3,(H,13,14);1,4-6H2,2-3H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate has a molecular weight of 426.42 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate is sourced from PubChem (CID 131740794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).