(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid

C11H11ClO3 — CID 63775220

IUPAC(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1cccc(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-8(5-11(13)14)7-15-10-4-2-3-9(12)6-10/h2-6H,7H2,1H3,(H,13,14)/b8-5+
InChIKeyARPDGGWRCRLEKL-VMPITWQZSA-N
MW226.66 g/mol
LogP2.75
Rot. Bonds4

About (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid

(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid (PubChem CID 63775220) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
PubChem CID63775220
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1cccc(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-8(5-11(13)14)7-15-10-4-2-3-9(12)6-10/h2-6H,7H2,1H3,(H,13,14)/b8-5+
InChIKeyARPDGGWRCRLEKL-VMPITWQZSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.75
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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Related Compounds

3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate
CID 88596489
1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
5-(3-chlorophenoxy)pentan-2-one
CID 62030286

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid (CID 63775220) is (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)COc1cccc(Cl)c1.
What is the InChIKey of (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is ARPDGGWRCRLEKL-VMPITWQZSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(5-11(13)14)7-15-10-4-2-3-9(12)6-10/h2-6H,7H2,1H3,(H,13,14)/b8-5+.
What are the key properties of (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid?
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63775220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).