ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate

C18H24O4 — CID 102471778

IUPACethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate
SMILESCCOC(=O)[C@](C)(C(C)=O)[C@H](C)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H24O4/c1-6-22-17(20)18(4,14(3)19)13(2)7-8-15-9-11-16(21-5)12-10-15/h7-13H,6H2,1-5H3/b8-7+/t13-,18+/m1/s1
InChIKeyCGSFGTQZRVFYHG-XUOUYXDASA-N
MW304.39 g/mol
LogP3.50
Rot. Bonds7

About ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate

ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate (PubChem CID 102471778) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate
PubChem CID102471778
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nameethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate
SMILESCCOC(=O)[C@](C)(C(C)=O)[C@H](C)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H24O4/c1-6-22-17(20)18(4,14(3)19)13(2)7-8-15-9-11-16(21-5)12-10-15/h7-13H,6H2,1-5H3/b8-7+/t13-,18+/m1/s1
InChIKeyCGSFGTQZRVFYHG-XUOUYXDASA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
ethyl 2-amino-4-(4-methoxyphenoxy)-2-methylpentanoate
CID 64706659
ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate
CID 44720662
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
1-methoxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]but-1-enyl]benzene
CID 14939551
2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
CID 68759731
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate?
The IUPAC name of ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate (CID 102471778) is ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate.
What is the SMILES notation for ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate?
The canonical SMILES for ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate is CCOC(=O)[C@](C)(C(C)=O)[C@H](C)/C=C/c1ccc(OC)cc1.
What is the InChIKey of ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate?
The InChIKey is CGSFGTQZRVFYHG-XUOUYXDASA-N. The full InChI is InChI=1S/C18H24O4/c1-6-22-17(20)18(4,14(3)19)13(2)7-8-15-9-11-16(21-5)12-10-15/h7-13H,6H2,1-5H3/b8-7+/t13-,18+/m1/s1.
What are the key properties of ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate?
ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 102471778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).