methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate

C11H20N2O2 — CID 59072766

IUPACmethyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
SMILESCOC(=O)[C@@H](C)CC/C=C/C/N=C(\C)N
InChIInChI=1S/C11H20N2O2/c1-9(11(14)15-3)7-5-4-6-8-13-10(2)12/h4,6,9H,5,7-8H2,1-3H3,(H2,12,13)/b6-4+/t9-/m0/s1
InChIKeyHPTBYDCTYJEJBL-DNQSNQRASA-N
MW212.29 g/mol
LogP1.51
Rot. Bonds6

About methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate

methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate (PubChem CID 59072766) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
PubChem CID59072766
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
SMILESCOC(=O)[C@@H](C)CC/C=C/C/N=C(\C)N
InChIInChI=1S/C11H20N2O2/c1-9(11(14)15-3)7-5-4-6-8-13-10(2)12/h4,6,9H,5,7-8H2,1-3H3,(H2,12,13)/b6-4+/t9-/m0/s1
InChIKeyHPTBYDCTYJEJBL-DNQSNQRASA-N
XLogP1.51
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
The IUPAC name of methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate (CID 59072766) is methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate.
What is the SMILES notation for methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
The canonical SMILES for methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate is COC(=O)[C@@H](C)CC/C=C/C/N=C(\C)N.
What is the InChIKey of methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
The InChIKey is HPTBYDCTYJEJBL-DNQSNQRASA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9(11(14)15-3)7-5-4-6-8-13-10(2)12/h4,6,9H,5,7-8H2,1-3H3,(H2,12,13)/b6-4+/t9-/m0/s1.
What are the key properties of methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate is sourced from PubChem (CID 59072766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).