ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate

C19H24O4 — CID 57412901

IUPACethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate
SMILESCCOC(=O)/C(=C/C(c1ccccc1)C(C(C)=O)C(C)=O)CC
InChIInChI=1S/C19H24O4/c1-5-15(19(22)23-6-2)12-17(16-10-8-7-9-11-16)18(13(3)20)14(4)21/h7-12,17-18H,5-6H2,1-4H3/b15-12+
InChIKeyRYTOWXBTMTYIIO-NTCAYCPXSA-N
MW316.40 g/mol
LogP3.46
Rot. Bonds8

About ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate

ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate (PubChem CID 57412901) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate
PubChem CID57412901
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate
SMILESCCOC(=O)/C(=C/C(c1ccccc1)C(C(C)=O)C(C)=O)CC
InChIInChI=1S/C19H24O4/c1-5-15(19(22)23-6-2)12-17(16-10-8-7-9-11-16)18(13(3)20)14(4)21/h7-12,17-18H,5-6H2,1-4H3/b15-12+
InChIKeyRYTOWXBTMTYIIO-NTCAYCPXSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate
CID 10781606
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
CID 158052477

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate?
The IUPAC name of ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate (CID 57412901) is ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate.
What is the SMILES notation for ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate?
The canonical SMILES for ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate is CCOC(=O)/C(=C/C(c1ccccc1)C(C(C)=O)C(C)=O)CC.
What is the InChIKey of ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate?
The InChIKey is RYTOWXBTMTYIIO-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-15(19(22)23-6-2)12-17(16-10-8-7-9-11-16)18(13(3)20)14(4)21/h7-12,17-18H,5-6H2,1-4H3/b15-12+.
What are the key properties of ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate?
ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate is sourced from PubChem (CID 57412901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).