2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid

C13H16O3 — CID 116866222

IUPAC2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1cc(CC)ccc1OC)C(=O)O
InChIInChI=1S/C13H16O3/c1-4-10-5-6-12(16-3)11(8-10)7-9(2)13(14)15/h5-6,8H,2,4,7H2,1,3H3,(H,14,15)
InChIKeyHBOCZWQCBBZWRU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.44
Rot. Bonds5

About 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid

2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 116866222) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid
PubChem CID116866222
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1cc(CC)ccc1OC)C(=O)O
InChIInChI=1S/C13H16O3/c1-4-10-5-6-12(16-3)11(8-10)7-9(2)13(14)15/h5-6,8H,2,4,7H2,1,3H3,(H,14,15)
InChIKeyHBOCZWQCBBZWRU-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.44
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

3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
CID 112514639
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115128018
N-(cyanomethyl)-2-(5-ethyl-2-methoxyphenyl)acetamide
CID 96660374
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-(bromomethyl)-4-ethyl-1-methoxybenzene
CID 116932379
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
3-(5-ethyl-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 94258956
5-(5-ethyl-2-methoxyphenyl)-4-methylpentan-2-one
CID 83942693
methyl N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamate
CID 110788778
2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 115005474
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid (CID 116866222) is 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid is C=C(Cc1cc(CC)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is HBOCZWQCBBZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-10-5-6-12(16-3)11(8-10)7-9(2)13(14)15/h5-6,8H,2,4,7H2,1,3H3,(H,14,15).
What are the key properties of 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid?
2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 116866222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).