ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate

C14H16O4 — CID 56851553

IUPACethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
SMILESCCOC(=O)[C@@H](O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9,13,16H,2,10H2,1H3/b9-8+/t13-/m0/s1
InChIKeyXIGSZAVHRNWFFC-XEHSLEBBSA-N
MW248.28 g/mol
LogP1.58
Rot. Bonds6

About ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate

ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate (PubChem CID 56851553) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
PubChem CID56851553
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
SMILESCCOC(=O)[C@@H](O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9,13,16H,2,10H2,1H3/b9-8+/t13-/m0/s1
InChIKeyXIGSZAVHRNWFFC-XEHSLEBBSA-N
XLogP1.58
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 ≤ 51.58
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

methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
ethyl 2-hydroxy-6-phenylhex-5-enoate
CID 69249152
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
ethyl acetate;stilbene
CID 159556390
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
The IUPAC name of ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate (CID 56851553) is ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate.
What is the SMILES notation for ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
The canonical SMILES for ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate is CCOC(=O)[C@@H](O)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
The InChIKey is XIGSZAVHRNWFFC-XEHSLEBBSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9,13,16H,2,10H2,1H3/b9-8+/t13-/m0/s1.
What are the key properties of ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate is sourced from PubChem (CID 56851553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).