3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid

C14H16O5 — CID 118847483

IUPAC3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cccc(CCC(=O)O)c1/C=C/C(=O)O
InChIInChI=1S/C14H16O5/c1-2-19-12-5-3-4-10(6-8-13(15)16)11(12)7-9-14(17)18/h3-5,7,9H,2,6,8H2,1H3,(H,15,16)(H,17,18)/b9-7+
InChIKeyKJVHSHLTVDEQMG-VQHVLOKHSA-N
MW264.28 g/mol
LogP2.20
Rot. Bonds7

About 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid

3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid (PubChem CID 118847483) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid
PubChem CID118847483
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cccc(CCC(=O)O)c1/C=C/C(=O)O
InChIInChI=1S/C14H16O5/c1-2-19-12-5-3-4-10(6-8-13(15)16)11(12)7-9-14(17)18/h3-5,7,9H,2,6,8H2,1H3,(H,15,16)(H,17,18)/b9-7+
InChIKeyKJVHSHLTVDEQMG-VQHVLOKHSA-N
XLogP2.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 117297447
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CID 84676808
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CID 166641850
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(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
CID 11778745
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117321755
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CID 84666014

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid (CID 118847483) is 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid is CCOc1cccc(CCC(=O)O)c1/C=C/C(=O)O.
What is the InChIKey of 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid?
The InChIKey is KJVHSHLTVDEQMG-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-19-12-5-3-4-10(6-8-13(15)16)11(12)7-9-14(17)18/h3-5,7,9H,2,6,8H2,1H3,(H,15,16)(H,17,18)/b9-7+.
What are the key properties of 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid?
3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 118847483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).