3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid

C14H20O5 — CID 117424461

IUPAC3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCCOc1cc(C(C)(C)CC(=O)O)cc(O)c1OC
InChIInChI=1S/C14H20O5/c1-5-19-11-7-9(6-10(15)13(11)18-4)14(2,3)8-12(16)17/h6-7,15H,5,8H2,1-4H3,(H,16,17)
InChIKeyMIRRBPMZMALHIH-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.55
Rot. Bonds6

About 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid

3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 117424461) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
PubChem CID117424461
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCCOc1cc(C(C)(C)CC(=O)O)cc(O)c1OC
InChIInChI=1S/C14H20O5/c1-5-19-11-7-9(6-10(15)13(11)18-4)14(2,3)8-12(16)17/h6-7,15H,5,8H2,1-4H3,(H,16,17)
InChIKeyMIRRBPMZMALHIH-UHFFFAOYSA-N
XLogP2.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
CID 117426318
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
CID 82087443
3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407550
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid (CID 117424461) is 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid is CCOc1cc(C(C)(C)CC(=O)O)cc(O)c1OC.
What is the InChIKey of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is MIRRBPMZMALHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-19-11-7-9(6-10(15)13(11)18-4)14(2,3)8-12(16)17/h6-7,15H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117424461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).