methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate

C17H25NO2 — CID 6437284

IUPACmethyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/CCCCC(C)CN
InChIInChI=1S/C17H25NO2/c1-14(13-18)9-5-3-4-6-10-15-11-7-8-12-16(15)17(19)20-2/h6-8,10-12,14H,3-5,9,13,18H2,1-2H3/b10-6+
InChIKeyLVANARGDNNHGNV-UXBLZVDNSA-N
MW275.39 g/mol
LogP3.64
Rot. Bonds8

About methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate

methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate (PubChem CID 6437284) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate
PubChem CID6437284
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/CCCCC(C)CN
InChIInChI=1S/C17H25NO2/c1-14(13-18)9-5-3-4-6-10-15-11-7-8-12-16(15)17(19)20-2/h6-8,10-12,14H,3-5,9,13,18H2,1-2H3/b10-6+
InChIKeyLVANARGDNNHGNV-UXBLZVDNSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate (CID 6437284) is methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/CCCCC(C)CN.
What is the InChIKey of methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate?
The InChIKey is LVANARGDNNHGNV-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14(13-18)9-5-3-4-6-10-15-11-7-8-12-16(15)17(19)20-2/h6-8,10-12,14H,3-5,9,13,18H2,1-2H3/b10-6+.
What are the key properties of methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate?
methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-8-amino-7-methyloct-1-enyl]benzoate is sourced from PubChem (CID 6437284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).