methyl (E,2R)-2-acetamidooct-4-enoate

C11H19NO3 — CID 134967402

IUPACmethyl (E,2R)-2-acetamidooct-4-enoate
SMILESCCC/C=C/C[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-4-5-6-7-8-10(11(14)15-3)12-9(2)13/h6-7,10H,4-5,8H2,1-3H3,(H,12,13)/b7-6+/t10-/m1/s1
InChIKeyDHAHRDQHJHZAJM-VQCYPWCPSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds6

About methyl (E,2R)-2-acetamidooct-4-enoate

methyl (E,2R)-2-acetamidooct-4-enoate (PubChem CID 134967402) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl (E,2R)-2-acetamidooct-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetamidooct-4-enoate
PubChem CID134967402
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl (E,2R)-2-acetamidooct-4-enoate
SMILESCCC/C=C/C[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-4-5-6-7-8-10(11(14)15-3)12-9(2)13/h6-7,10H,4-5,8H2,1-3H3,(H,12,13)/b7-6+/t10-/m1/s1
InChIKeyDHAHRDQHJHZAJM-VQCYPWCPSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamidobutanoate
CID 11084154
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264321
methyl 2-acetamidooctanoate
CID 6429509
methyl [(E)-oct-4-enyl] carbonate
CID 118976612
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl 2-acetamido-3-(ethoxyamino)propanoate
CID 103254521
dimethyl 2,7-diacetamido-4-triethoxysilyloct-4-enedioate
CID 123750354

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetamidooct-4-enoate?
The IUPAC name of methyl (E,2R)-2-acetamidooct-4-enoate (CID 134967402) is methyl (E,2R)-2-acetamidooct-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetamidooct-4-enoate?
The canonical SMILES for methyl (E,2R)-2-acetamidooct-4-enoate is CCC/C=C/C[C@@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-acetamidooct-4-enoate?
The InChIKey is DHAHRDQHJHZAJM-VQCYPWCPSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-7-8-10(11(14)15-3)12-9(2)13/h6-7,10H,4-5,8H2,1-3H3,(H,12,13)/b7-6+/t10-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetamidooct-4-enoate?
methyl (E,2R)-2-acetamidooct-4-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-acetamidooct-4-enoate is sourced from PubChem (CID 134967402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).