2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid

C15H22O4 — CID 84752900

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
SMILESCCOc1cc(CC(C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C15H22O4/c1-5-19-14-9-11(6-7-13(14)18-4)8-12(10(2)3)15(16)17/h6-7,9-10,12H,5,8H2,1-4H3,(H,16,17)
InChIKeyUOBJDEWOLFHSEU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.99
Rot. Bonds7

About 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid

2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid (PubChem CID 84752900) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
PubChem CID84752900
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
SMILESCCOc1cc(CC(C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C15H22O4/c1-5-19-14-9-11(6-7-13(14)18-4)8-12(10(2)3)15(16)17/h6-7,9-10,12H,5,8H2,1-4H3,(H,16,17)
InChIKeyUOBJDEWOLFHSEU-UHFFFAOYSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184943
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid (CID 84752900) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid is CCOc1cc(CC(C(=O)O)C(C)C)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is UOBJDEWOLFHSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-19-14-9-11(6-7-13(14)18-4)8-12(10(2)3)15(16)17/h6-7,9-10,12H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 84752900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).