dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate

C14H22N2O6 — CID 54755201

IUPACdimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate
SMILESCOC(=O)[C@H](C/C=C/C[C@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C14H22N2O6/c1-9(17)15-11(13(19)21-3)7-5-6-8-12(14(20)22-4)16-10(2)18/h5-6,11-12H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+/t11-,12-/m0/s1
InChIKeyWPKUZNKKKXOWRK-WTIVYXKASA-N
MW314.34 g/mol
LogP-0.32
Rot. Bonds8

About dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate

dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate (PubChem CID 54755201) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate.

Molecular Properties

Compound Namedimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate
PubChem CID54755201
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namedimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate
SMILESCOC(=O)[C@H](C/C=C/C[C@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C14H22N2O6/c1-9(17)15-11(13(19)21-3)7-5-6-8-12(14(20)22-4)16-10(2)18/h5-6,11-12H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+/t11-,12-/m0/s1
InChIKeyWPKUZNKKKXOWRK-WTIVYXKASA-N
XLogP-0.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate?
The IUPAC name of dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate (CID 54755201) is dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate.
What is the SMILES notation for dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate?
The canonical SMILES for dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate is COC(=O)[C@H](C/C=C/C[C@H](NC(C)=O)C(=O)OC)NC(C)=O.
What is the InChIKey of dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate?
The InChIKey is WPKUZNKKKXOWRK-WTIVYXKASA-N. The full InChI is InChI=1S/C14H22N2O6/c1-9(17)15-11(13(19)21-3)7-5-6-8-12(14(20)22-4)16-10(2)18/h5-6,11-12H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+/t11-,12-/m0/s1.
What are the key properties of dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate?
dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate has a molecular weight of 314.34 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate is sourced from PubChem (CID 54755201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).