(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane

C12H15ClO2 — CID 156638476

IUPAC(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)O.CC
InChIInChI=1S/C10H9ClO2.C2H6/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;1-2/h2-6H,1H3,(H,12,13);1-2H3/b7-6+;
InChIKeyFLZNLPOFPOGAEO-UHDJGPCESA-N
MW226.70 g/mol
LogP3.85
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane

(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane (PubChem CID 156638476) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
PubChem CID156638476
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)O.CC
InChIInChI=1S/C10H9ClO2.C2H6/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;1-2/h2-6H,1H3,(H,12,13);1-2H3/b7-6+;
InChIKeyFLZNLPOFPOGAEO-UHDJGPCESA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
CID 4737526
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 115042918
2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
CID 70464534

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane (CID 156638476) is (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane is C/C(=C\c1ccc(Cl)cc1)C(=O)O.CC.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane?
The InChIKey is FLZNLPOFPOGAEO-UHDJGPCESA-N. The full InChI is InChI=1S/C10H9ClO2.C2H6/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;1-2/h2-6H,1H3,(H,12,13);1-2H3/b7-6+;.
What are the key properties of (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane?
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane has a molecular weight of 226.70 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane is sourced from PubChem (CID 156638476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).