methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate

C15H19NO3 — CID 135055146

IUPACmethyl (E,2S)-2-acetamido-6-phenylhex-4-enoate
SMILESCOC(=O)[C@H](C/C=C/Cc1ccccc1)NC(C)=O
InChIInChI=1S/C15H19NO3/c1-12(17)16-14(15(18)19-2)11-7-6-10-13-8-4-3-5-9-13/h3-9,14H,10-11H2,1-2H3,(H,16,17)/b7-6+/t14-/m0/s1
InChIKeyGCXMKOKDIODMMS-UZYOAWRESA-N
MW261.32 g/mol
LogP1.85
Rot. Bonds6

About methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate

methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate (PubChem CID 135055146) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-acetamido-6-phenylhex-4-enoate
PubChem CID135055146
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (E,2S)-2-acetamido-6-phenylhex-4-enoate
SMILESCOC(=O)[C@H](C/C=C/Cc1ccccc1)NC(C)=O
InChIInChI=1S/C15H19NO3/c1-12(17)16-14(15(18)19-2)11-7-6-10-13-8-4-3-5-9-13/h3-9,14H,10-11H2,1-2H3,(H,16,17)/b7-6+/t14-/m0/s1
InChIKeyGCXMKOKDIODMMS-UZYOAWRESA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate?
The IUPAC name of methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate (CID 135055146) is methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate?
The canonical SMILES for methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate is COC(=O)[C@H](C/C=C/Cc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate?
The InChIKey is GCXMKOKDIODMMS-UZYOAWRESA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)16-14(15(18)19-2)11-7-6-10-13-8-4-3-5-9-13/h3-9,14H,10-11H2,1-2H3,(H,16,17)/b7-6+/t14-/m0/s1.
What are the key properties of methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate?
methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate has a molecular weight of 261.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-acetamido-6-phenylhex-4-enoate is sourced from PubChem (CID 135055146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).