ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate

C14H18O2 — CID 104503609

IUPACethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(CC)cc1
InChIInChI=1S/C14H18O2/c1-4-12-6-8-13(9-7-12)10-11(3)14(15)16-5-2/h6-10H,4-5H2,1-3H3/b11-10+
InChIKeyQWXMQZKEBIDGEL-ZHACJKMWSA-N
MW218.30 g/mol
LogP3.22
Rot. Bonds4

About ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate

ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate (PubChem CID 104503609) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
PubChem CID104503609
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(CC)cc1
InChIInChI=1S/C14H18O2/c1-4-12-6-8-13(9-7-12)10-11(3)14(15)16-5-2/h6-10H,4-5H2,1-3H3/b11-10+
InChIKeyQWXMQZKEBIDGEL-ZHACJKMWSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 70494338
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255
2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67756144
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
CID 59893520

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate (CID 104503609) is ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(CC)cc1.
What is the InChIKey of ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate?
The InChIKey is QWXMQZKEBIDGEL-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-12-6-8-13(9-7-12)10-11(3)14(15)16-5-2/h6-10H,4-5H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 104503609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).