3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid

C14H18O4 — CID 54041914

IUPAC3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid
SMILESCCOc1ccccc1C(CC)=C(OC)C(=O)O
InChIInChI=1S/C14H18O4/c1-4-10(13(17-3)14(15)16)11-8-6-7-9-12(11)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyLMYGWOJRAPTWKD-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.94
Rot. Bonds6

About 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid

3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid (PubChem CID 54041914) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid
PubChem CID54041914
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid
SMILESCCOc1ccccc1C(CC)=C(OC)C(=O)O
InChIInChI=1S/C14H18O4/c1-4-10(13(17-3)14(15)16)11-8-6-7-9-12(11)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyLMYGWOJRAPTWKD-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 145111899
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
1-(2-ethoxyphenyl)pentane-1,3-dione
CID 28896176
2-(2-ethoxyphenyl)-2-methoxyiminoacetic acid
CID 56981988
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
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2-ethoxybenzoyl bromide
CID 19426336
2-ethoxybenzenecarboperoxoic acid
CID 22314606
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid?
The IUPAC name of 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid (CID 54041914) is 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid is CCOc1ccccc1C(CC)=C(OC)C(=O)O.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid?
The InChIKey is LMYGWOJRAPTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-10(13(17-3)14(15)16)11-8-6-7-9-12(11)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid?
3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-methoxypent-2-enoic acid is sourced from PubChem (CID 54041914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).