(E)-3-(4-ethoxyphenyl)prop-2-enoic acid

C11H12O3 — CID 704218

IUPAC(E)-3-(4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+
InChIKeyDZLOUWYGNATKKZ-VMPITWQZSA-N
MW192.21 g/mol
LogP2.18
Rot. Bonds4

About (E)-3-(4-ethoxyphenyl)prop-2-enoic acid

(E)-3-(4-ethoxyphenyl)prop-2-enoic acid (PubChem CID 704218) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)prop-2-enoic acid
PubChem CID704218
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(E)-3-(4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+
InChIKeyDZLOUWYGNATKKZ-VMPITWQZSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.18
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

Coumarin
CID 323
Octinoxate
CID 5355130
4-Hydroxycoumarin
CID 54682930
Yangonin
CID 5281575
6-Methylcoumarin
CID 7092
4-Methoxycinnamic Acid
CID 699414
4-Methylphenyl acetate
CID 8797
1'-Acetoxychavicol Acetate
CID 119104
Amiloxate
CID 1549789
Cinoxate
CID 5373773
4-Methoxybenzyl acetate
CID 7695
1-(4-Methoxyphenyl)-1-penten-3-one
CID 5803450

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-ethoxyphenyl)prop-2-enoic acid (CID 704218) is (E)-3-(4-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)prop-2-enoic acid is CCOc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is DZLOUWYGNATKKZ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+.
What are the key properties of (E)-3-(4-ethoxyphenyl)prop-2-enoic acid?
(E)-3-(4-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 704218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).