ethyl (E)-3-(4-methylphenyl)prop-2-enoate

C12H14O2 — CID 641318

IUPACethyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
InChIKeyIMKVSWPEZCELRM-CMDGGOBGSA-N
MW190.24 g/mol
LogP2.57
Rot. Bonds3

About ethyl (E)-3-(4-methylphenyl)prop-2-enoate

ethyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 641318) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID641318
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Nameethyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
InChIKeyIMKVSWPEZCELRM-CMDGGOBGSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.57
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

(+)-Kavain
CID 5281565
Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Benzyl tiglate
CID 250096
Cinnamyl isobutyrate
CID 5355851
Desmethoxyyangonin
CID 5273621
Linalyl cinnamate
CID 5355858
Butyl Cinnamate
CID 5273465
Isoamyl Cinnamate
CID 5273467
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 641318) is ethyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is IMKVSWPEZCELRM-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-(4-methylphenyl)prop-2-enoate?
ethyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 190.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 641318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).