methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate

C13H25NO2 — CID 107010052

IUPACmethyl 2-[hept-6-enyl(propan-2-yl)amino]acetate
SMILESC=CCCCCCN(CC(=O)OC)C(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-7-8-9-10-14(12(2)3)11-13(15)16-4/h5,12H,1,6-11H2,2-4H3
InChIKeyGVGJIGHJHPYEPJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.62
Rot. Bonds9

About methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate

methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate (PubChem CID 107010052) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[hept-6-enyl(propan-2-yl)amino]acetate
PubChem CID107010052
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2-[hept-6-enyl(propan-2-yl)amino]acetate
SMILESC=CCCCCCN(CC(=O)OC)C(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-7-8-9-10-14(12(2)3)11-13(15)16-4/h5,12H,1,6-11H2,2-4H3
InChIKeyGVGJIGHJHPYEPJ-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate?
The IUPAC name of methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate (CID 107010052) is methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate is C=CCCCCCN(CC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate?
The InChIKey is GVGJIGHJHPYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-6-7-8-9-10-14(12(2)3)11-13(15)16-4/h5,12H,1,6-11H2,2-4H3.
What are the key properties of methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate?
methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate has a molecular weight of 227.35 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hept-6-enyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 107010052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).