(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid

C13H16O3 — CID 62342893

IUPAC(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid
SMILESCc1ccc(C)c(OC/C=C/C(=O)O)c1C
InChIInChI=1S/C13H16O3/c1-9-6-7-10(2)13(11(9)3)16-8-4-5-12(14)15/h4-7H,8H2,1-3H3,(H,14,15)/b5-4+
InChIKeyNDVVWUDSHVYYTF-SNAWJCMRSA-N
MW220.27 g/mol
LogP2.63
Rot. Bonds4

About (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid

(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid (PubChem CID 62342893) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid
PubChem CID62342893
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid
SMILESCc1ccc(C)c(OC/C=C/C(=O)O)c1C
InChIInChI=1S/C13H16O3/c1-9-6-7-10(2)13(11(9)3)16-8-4-5-12(14)15/h4-7H,8H2,1-3H3,(H,14,15)/b5-4+
InChIKeyNDVVWUDSHVYYTF-SNAWJCMRSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid (CID 62342893) is (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid is Cc1ccc(C)c(OC/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid?
The InChIKey is NDVVWUDSHVYYTF-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-6-7-10(2)13(11(9)3)16-8-4-5-12(14)15/h4-7H,8H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid?
(E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3,6-trimethylphenoxy)but-2-enoic acid is sourced from PubChem (CID 62342893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).