ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate

C19H26O5 — CID 87287062

IUPACethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](CCC=O)OCc1ccc(OC)cc1
InChIInChI=1S/C19H26O5/c1-4-23-19(21)12-7-15(2)18(6-5-13-20)24-14-16-8-10-17(22-3)11-9-16/h7-13,15,18H,4-6,14H2,1-3H3/b12-7+/t15-,18-/m1/s1
InChIKeyCQYPNDATXQVIOU-XHUSSOBZSA-N
MW334.41 g/mol
LogP3.31
Rot. Bonds11

About ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate

ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate (PubChem CID 87287062) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
PubChem CID87287062
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](CCC=O)OCc1ccc(OC)cc1
InChIInChI=1S/C19H26O5/c1-4-23-19(21)12-7-15(2)18(6-5-13-20)24-14-16-8-10-17(22-3)11-9-16/h7-13,15,18H,4-6,14H2,1-3H3/b12-7+/t15-,18-/m1/s1
InChIKeyCQYPNDATXQVIOU-XHUSSOBZSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate
CID 11802084
ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
CID 102178394
ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate
CID 102142229
ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate
CID 101241449
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
1,1-diethoxyethane;2-(4-methoxyphenyl)acetaldehyde
CID 87373658
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 121458348

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate (CID 87287062) is ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](CCC=O)OCc1ccc(OC)cc1.
What is the InChIKey of ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate?
The InChIKey is CQYPNDATXQVIOU-XHUSSOBZSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-23-19(21)12-7-15(2)18(6-5-13-20)24-14-16-8-10-17(22-3)11-9-16/h7-13,15,18H,4-6,14H2,1-3H3/b12-7+/t15-,18-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate?
ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate has a molecular weight of 334.41 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate is sourced from PubChem (CID 87287062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).