ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate

C15H18O4 — CID 122395671

IUPACethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
SMILESC/C=C/[C@@](O)(CC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H18O4/c1-3-10-15(18,14(17)19-4-2)11-13(16)12-8-6-5-7-9-12/h3,5-10,18H,4,11H2,1-2H3/b10-3+/t15-/m1/s1
InChIKeyMTIATACLOGJKDW-RDJHCISDSA-N
MW262.31 g/mol
LogP2.13
Rot. Bonds6

About ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate

ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate (PubChem CID 122395671) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
PubChem CID122395671
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
SMILESC/C=C/[C@@](O)(CC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H18O4/c1-3-10-15(18,14(17)19-4-2)11-13(16)12-8-6-5-7-9-12/h3,5-10,18H,4,11H2,1-2H3/b10-3+/t15-/m1/s1
InChIKeyMTIATACLOGJKDW-RDJHCISDSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate
CID 102263570
diethyl 2-phenyl-2-prop-1-enylpropanedioate
CID 71442404
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
ethyl 3-hydroxy-3-phenylhex-4-enoate
CID 66650446
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
CID 102383019
benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
CID 122395661
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
benzhydryl (E,2S)-2-hydroxy-2-phenacyl-4-phenylbut-3-enoate
CID 122395667

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate?
The IUPAC name of ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate (CID 122395671) is ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate.
What is the SMILES notation for ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate?
The canonical SMILES for ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate is C/C=C/[C@@](O)(CC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate?
The InChIKey is MTIATACLOGJKDW-RDJHCISDSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-10-15(18,14(17)19-4-2)11-13(16)12-8-6-5-7-9-12/h3,5-10,18H,4,11H2,1-2H3/b10-3+/t15-/m1/s1.
What are the key properties of ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate?
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.13, 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-2-phenacylpent-3-enoate is sourced from PubChem (CID 122395671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).