2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate

C14H18O3 — CID 78832150

IUPAC2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCCOCCOC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C14H18O3/c1-3-16-9-10-17-14(15)8-7-13-6-4-5-12(2)11-13/h4-8,11H,3,9-10H2,1-2H3/b8-7+
InChIKeyLAAWXYFBJJNYQQ-BQYQJAHWSA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds6

About 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate

2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 78832150) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID78832150
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCCOCCOC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C14H18O3/c1-3-16-9-10-17-14(15)8-7-13-6-4-5-12(2)11-13/h4-8,11H,3,9-10H2,1-2H3/b8-7+
InChIKeyLAAWXYFBJJNYQQ-BQYQJAHWSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
2-(4-sulfamoylphenoxy)ethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568710
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568737
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate (CID 78832150) is 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate is CCOCCOC(=O)/C=C/c1cccc(C)c1.
What is the InChIKey of 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is LAAWXYFBJJNYQQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-16-9-10-17-14(15)8-7-13-6-4-5-12(2)11-13/h4-8,11H,3,9-10H2,1-2H3/b8-7+.
What are the key properties of 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate?
2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 78832150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).