2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid

C13H16O3 — CID 54849806

IUPAC2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid
SMILESC=CCc1ccc(C)c(C)c1OCC(=O)O
InChIInChI=1S/C13H16O3/c1-4-5-11-7-6-9(2)10(3)13(11)16-8-12(14)15/h4,6-7H,1,5,8H2,2-3H3,(H,14,15)
InChIKeyFGNMNIQGZPFAKR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.50
Rot. Bonds5

About 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid

2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid (PubChem CID 54849806) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid
PubChem CID54849806
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid
SMILESC=CCc1ccc(C)c(C)c1OCC(=O)O
InChIInChI=1S/C13H16O3/c1-4-5-11-7-6-9(2)10(3)13(11)16-8-12(14)15/h4,6-7H,1,5,8H2,2-3H3,(H,14,15)
InChIKeyFGNMNIQGZPFAKR-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butyl-2,6-dimethylphenoxy)acetic acid
CID 142823771
1-methyl-2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzene
CID 101178102
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
CID 79395306
2-[2-(carboxymethoxy)-4-prop-2-enylphenoxy]acetic acid
CID 67378095
2-methoxy-3-methyl-6-prop-2-enylphenol
CID 130034718
2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126082452
2-(4,6-dimethylpyrimidin-5-yl)oxyacetic acid
CID 18410274
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
1-(2-methoxy-3,4-dimethylphenyl)-2-(prop-2-enylamino)ethanone
CID 103434889
2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid
CID 82043625
acetic acid;2-methoxy-3-prop-2-enylphenol
CID 174703857
2-fluoro-3-methyl-6-prop-2-enylphenol
CID 107657766

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid?
The IUPAC name of 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid (CID 54849806) is 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid.
What is the SMILES notation for 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid?
The canonical SMILES for 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid is C=CCc1ccc(C)c(C)c1OCC(=O)O.
What is the InChIKey of 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid?
The InChIKey is FGNMNIQGZPFAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-11-7-6-9(2)10(3)13(11)16-8-12(14)15/h4,6-7H,1,5,8H2,2-3H3,(H,14,15).
What are the key properties of 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid?
2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid has a molecular weight of 220.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid is sourced from PubChem (CID 54849806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).