ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate

C19H26O4 — CID 58580925

IUPACethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
SMILESCCC[C@@H](OC[C@H]1CO1)c1cccc(C)c1/C=C/C(=O)OCC
InChIInChI=1S/C19H26O4/c1-4-7-18(23-13-15-12-22-15)17-9-6-8-14(3)16(17)10-11-19(20)21-5-2/h6,8-11,15,18H,4-5,7,12-13H2,1-3H3/b11-10+/t15-,18-/m1/s1
InChIKeyFMXCFWAXWMUOGK-FXXFZUEPSA-N
MW318.41 g/mol
LogP3.83
Rot. Bonds9

About ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate (PubChem CID 58580925) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
PubChem CID58580925
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
SMILESCCC[C@@H](OC[C@H]1CO1)c1cccc(C)c1/C=C/C(=O)OCC
InChIInChI=1S/C19H26O4/c1-4-7-18(23-13-15-12-22-15)17-9-6-8-14(3)16(17)10-11-19(20)21-5-2/h6,8-11,15,18H,4-5,7,12-13H2,1-3H3/b11-10+/t15-,18-/m1/s1
InChIKeyFMXCFWAXWMUOGK-FXXFZUEPSA-N
XLogP3.83
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 58572394
2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572625
ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
CID 123854277
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate
CID 123844428
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449
ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate (CID 58580925) is ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate is CCC[C@@H](OC[C@H]1CO1)c1cccc(C)c1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate?
The InChIKey is FMXCFWAXWMUOGK-FXXFZUEPSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-7-18(23-13-15-12-22-15)17-9-6-8-14(3)16(17)10-11-19(20)21-5-2/h6,8-11,15,18H,4-5,7,12-13H2,1-3H3/b11-10+/t15-,18-/m1/s1.
What are the key properties of ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58580925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).