methyl (E)-2-aminododec-6-enoate

C13H25NO2 — CID 175078394

IUPACmethyl (E)-2-aminododec-6-enoate
SMILESCCCCC/C=C/CCCC(N)C(=O)OC
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h7-8,12H,3-6,9-11,14H2,1-2H3/b8-7+
InChIKeyKWFDXWLCFQAYDX-BQYQJAHWSA-N
MW227.35 g/mol
LogP2.79
Rot. Bonds9

About methyl (E)-2-aminododec-6-enoate

methyl (E)-2-aminododec-6-enoate (PubChem CID 175078394) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (E)-2-aminododec-6-enoate.

Molecular Properties

Compound Namemethyl (E)-2-aminododec-6-enoate
PubChem CID175078394
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl (E)-2-aminododec-6-enoate
SMILESCCCCC/C=C/CCCC(N)C(=O)OC
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h7-8,12H,3-6,9-11,14H2,1-2H3/b8-7+
InChIKeyKWFDXWLCFQAYDX-BQYQJAHWSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
CID 11783565
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminohexanoate
CID 7018840
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
(Z)-2-aminooctadec-9-enamide
CID 56663673
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
methyl 2-aminopentanoate
CID 533890

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-aminododec-6-enoate?
The IUPAC name of methyl (E)-2-aminododec-6-enoate (CID 175078394) is methyl (E)-2-aminododec-6-enoate.
What is the SMILES notation for methyl (E)-2-aminododec-6-enoate?
The canonical SMILES for methyl (E)-2-aminododec-6-enoate is CCCCC/C=C/CCCC(N)C(=O)OC.
What is the InChIKey of methyl (E)-2-aminododec-6-enoate?
The InChIKey is KWFDXWLCFQAYDX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h7-8,12H,3-6,9-11,14H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-2-aminododec-6-enoate?
methyl (E)-2-aminododec-6-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-aminododec-6-enoate is sourced from PubChem (CID 175078394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).