methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate

C13H16O3 — CID 20596318

IUPACmethyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
SMILESCCOc1cc(C)ccc1/C=C/C(=O)OC
InChIInChI=1S/C13H16O3/c1-4-16-12-9-10(2)5-6-11(12)7-8-13(14)15-3/h5-9H,4H2,1-3H3/b8-7+
InChIKeyAHQBCXAVUMQZOJ-BQYQJAHWSA-N
MW220.27 g/mol
LogP2.58
Rot. Bonds4

About methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate

methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate (PubChem CID 20596318) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
PubChem CID20596318
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
SMILESCCOc1cc(C)ccc1/C=C/C(=O)OC
InChIInChI=1S/C13H16O3/c1-4-16-12-9-10(2)5-6-11(12)7-8-13(14)15-3/h5-9H,4H2,1-3H3/b8-7+
InChIKeyAHQBCXAVUMQZOJ-BQYQJAHWSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethane;methyl (E)-3-[5-ethoxy-2-(2-hydroxyethoxy)phenyl]prop-2-enoate
CID 142930615

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate (CID 20596318) is methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate is CCOc1cc(C)ccc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate?
The InChIKey is AHQBCXAVUMQZOJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-16-12-9-10(2)5-6-11(12)7-8-13(14)15-3/h5-9H,4H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate?
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 20596318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).