(E)-3-(2-ethylphenyl)prop-2-enoic acid

C11H12O2 — CID 6198622

IUPAC(E)-3-(2-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C11H12O2/c1-2-9-5-3-4-6-10(9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7+
InChIKeyPPDRIRGALQZEPP-BQYQJAHWSA-N
MW176.21 g/mol
LogP2.35
Rot. Bonds3

About (E)-3-(2-ethylphenyl)prop-2-enoic acid

(E)-3-(2-ethylphenyl)prop-2-enoic acid (PubChem CID 6198622) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (E)-3-(2-ethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethylphenyl)prop-2-enoic acid
PubChem CID6198622
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(E)-3-(2-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C11H12O2/c1-2-9-5-3-4-6-10(9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7+
InChIKeyPPDRIRGALQZEPP-BQYQJAHWSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.35
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

(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
1-ethyl-2-[(E)-2-(2-ethylphenyl)ethenyl]benzene
CID 173096037
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethylphenyl)prop-2-enoic acid (CID 6198622) is (E)-3-(2-ethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethylphenyl)prop-2-enoic acid is CCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-ethylphenyl)prop-2-enoic acid?
The InChIKey is PPDRIRGALQZEPP-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-9-5-3-4-6-10(9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7+.
What are the key properties of (E)-3-(2-ethylphenyl)prop-2-enoic acid?
(E)-3-(2-ethylphenyl)prop-2-enoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 6198622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).