ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate

C18H24O4 — CID 11044926

IUPACethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate
SMILESC/C=C(\C)CC(C(=O)COCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H24O4/c1-4-14(3)11-16(18(20)22-5-2)17(19)13-21-12-15-9-7-6-8-10-15/h4,6-10,16H,5,11-13H2,1-3H3/b14-4+
InChIKeyOCADVHUTIPUTDD-LNKIKWGQSA-N
MW304.39 g/mol
LogP3.31
Rot. Bonds9

About ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate

ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate (PubChem CID 11044926) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate
PubChem CID11044926
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nameethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate
SMILESC/C=C(\C)CC(C(=O)COCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H24O4/c1-4-14(3)11-16(18(20)22-5-2)17(19)13-21-12-15-9-7-6-8-10-15/h4,6-10,16H,5,11-13H2,1-3H3/b14-4+
InChIKeyOCADVHUTIPUTDD-LNKIKWGQSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate
CID 15054081
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate?
The IUPAC name of ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate (CID 11044926) is ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate.
What is the SMILES notation for ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate?
The canonical SMILES for ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate is C/C=C(\C)CC(C(=O)COCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate?
The InChIKey is OCADVHUTIPUTDD-LNKIKWGQSA-N. The full InChI is InChI=1S/C18H24O4/c1-4-14(3)11-16(18(20)22-5-2)17(19)13-21-12-15-9-7-6-8-10-15/h4,6-10,16H,5,11-13H2,1-3H3/b14-4+.
What are the key properties of ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate?
ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate is sourced from PubChem (CID 11044926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).