2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid

C15H18O4 — CID 139576303

IUPAC2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid
SMILESC=C/C(=C\C)COc1c(CC(=O)O)cccc1OC
InChIInChI=1S/C15H18O4/c1-4-11(5-2)10-19-15-12(9-14(16)17)7-6-8-13(15)18-3/h4-8H,1,9-10H2,2-3H3,(H,16,17)/b11-5+
InChIKeyLFOTWQBZYZVYSJ-VZUCSPMQSA-N
MW262.31 g/mol
LogP2.83
Rot. Bonds7

About 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid

2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid (PubChem CID 139576303) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid
PubChem CID139576303
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid
SMILESC=C/C(=C\C)COc1c(CC(=O)O)cccc1OC
InChIInChI=1S/C15H18O4/c1-4-11(5-2)10-19-15-12(9-14(16)17)7-6-8-13(15)18-3/h4-8H,1,9-10H2,2-3H3,(H,16,17)/b11-5+
InChIKeyLFOTWQBZYZVYSJ-VZUCSPMQSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-6-(nitrosomethyl)phenoxy]acetic acid
CID 54487376
2-[3-methoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170997113
2-[2-(hydroxymethyl)-6-methoxyphenoxy]acetamide
CID 964386
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
2-[2-[(cyclopentylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535746
2-[2-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetic acid
CID 102536745
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
2-[2-(aminomethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 43471479

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid (CID 139576303) is 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid is C=C/C(=C\C)COc1c(CC(=O)O)cccc1OC.
What is the InChIKey of 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is LFOTWQBZYZVYSJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-11(5-2)10-19-15-12(9-14(16)17)7-6-8-13(15)18-3/h4-8H,1,9-10H2,2-3H3,(H,16,17)/b11-5+.
What are the key properties of 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid?
2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-ethenylbut-2-enoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 139576303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).