(E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid

C11H12O3 — CID 46233581

IUPAC(E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid
SMILESCc1cccc(C)c1O/C=C/C(=O)O
InChIInChI=1S/C11H12O3/c1-8-4-3-5-9(2)11(8)14-7-6-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
InChIKeyGDTYPDNOPVRCLL-VOTSOKGWSA-N
MW192.21 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid

(E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid (PubChem CID 46233581) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid
PubChem CID46233581
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid
SMILESCc1cccc(C)c1O/C=C/C(=O)O
InChIInChI=1S/C11H12O3/c1-8-4-3-5-9(2)11(8)14-7-6-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
InChIKeyGDTYPDNOPVRCLL-VOTSOKGWSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid (CID 46233581) is (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid is Cc1cccc(C)c1O/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid?
The InChIKey is GDTYPDNOPVRCLL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12O3/c1-8-4-3-5-9(2)11(8)14-7-6-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+.
What are the key properties of (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid?
(E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethylphenoxy)prop-2-enoic acid is sourced from PubChem (CID 46233581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).