ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate

C14H16O4 — CID 11644472

IUPACethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-13(16)10-6-9-12(15)14(17)11-7-4-3-5-8-11/h3-8,10,12,15H,2,9H2,1H3/b10-6+
InChIKeyKIJHNEVAUPEIRU-UXBLZVDNSA-N
MW248.28 g/mol
LogP1.74
Rot. Bonds6

About ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate

ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate (PubChem CID 11644472) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
PubChem CID11644472
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-13(16)10-6-9-12(15)14(17)11-7-4-3-5-8-11/h3-8,10,12,15H,2,9H2,1H3/b10-6+
InChIKeyKIJHNEVAUPEIRU-UXBLZVDNSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 134945701
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4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
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(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
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ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
CID 135074179
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl 4-triphenylsilylbut-2-enoate
CID 71362828
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CID 73018400
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CID 11999994

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate?
The IUPAC name of ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate (CID 11644472) is ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate?
The canonical SMILES for ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate is CCOC(=O)/C=C/CC(O)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate?
The InChIKey is KIJHNEVAUPEIRU-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-13(16)10-6-9-12(15)14(17)11-7-4-3-5-8-11/h3-8,10,12,15H,2,9H2,1H3/b10-6+.
What are the key properties of ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate?
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate is sourced from PubChem (CID 11644472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).