ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate

C17H24O3 — CID 102199696

IUPACethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1CC(C)(CC)OC
InChIInChI=1S/C17H24O3/c1-5-17(3,19-4)13-15-10-8-7-9-14(15)11-12-16(18)20-6-2/h7-12H,5-6,13H2,1-4H3/b12-11+
InChIKeyJGMUWQKORIUBEA-VAWYXSNFSA-N
MW276.38 g/mol
LogP3.62
Rot. Bonds7

About ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate

ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate (PubChem CID 102199696) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate
PubChem CID102199696
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1CC(C)(CC)OC
InChIInChI=1S/C17H24O3/c1-5-17(3,19-4)13-15-10-8-7-9-14(15)11-12-16(18)20-6-2/h7-12H,5-6,13H2,1-4H3/b12-11+
InChIKeyJGMUWQKORIUBEA-VAWYXSNFSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate (CID 102199696) is ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1CC(C)(CC)OC.
What is the InChIKey of ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate?
The InChIKey is JGMUWQKORIUBEA-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-17(3,19-4)13-15-10-8-7-9-14(15)11-12-16(18)20-6-2/h7-12H,5-6,13H2,1-4H3/b12-11+.
What are the key properties of ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate is sourced from PubChem (CID 102199696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).