(E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid

C11H11ClO2 — CID 6007134

IUPAC(E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid
SMILESC/C(=C\c1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C11H11ClO2/c1-8(7-11(13)14)6-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H,13,14)/b8-6+
InChIKeyOSMVNAOFLIHUOS-SOFGYWHQSA-N
MW210.66 g/mol
LogP3.22
Rot. Bonds3

About (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid

(E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid (PubChem CID 6007134) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid
PubChem CID6007134
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid
SMILESC/C(=C\c1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C11H11ClO2/c1-8(7-11(13)14)6-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H,13,14)/b8-6+
InChIKeyOSMVNAOFLIHUOS-SOFGYWHQSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid?
The IUPAC name of (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid (CID 6007134) is (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid?
The canonical SMILES for (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid is C/C(=C\c1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid?
The InChIKey is OSMVNAOFLIHUOS-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-8(7-11(13)14)6-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H,13,14)/b8-6+.
What are the key properties of (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid?
(E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid has a molecular weight of 210.66 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 6007134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).