methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate

C13H24N2O3 — CID 87623543

IUPACmethyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate
SMILESC=CCN(CCCCCC(=O)OC)CC(=O)NC
InChIInChI=1S/C13H24N2O3/c1-4-9-15(11-12(16)14-2)10-7-5-6-8-13(17)18-3/h4H,1,5-11H2,2-3H3,(H,14,16)
InChIKeyHPWCWCWBSDRCCB-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds10

About methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate

methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate (PubChem CID 87623543) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate
PubChem CID87623543
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate
SMILESC=CCN(CCCCCC(=O)OC)CC(=O)NC
InChIInChI=1S/C13H24N2O3/c1-4-9-15(11-12(16)14-2)10-7-5-6-8-13(17)18-3/h4H,1,5-11H2,2-3H3,(H,14,16)
InChIKeyHPWCWCWBSDRCCB-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate?
The IUPAC name of methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate (CID 87623543) is methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate?
The canonical SMILES for methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate is C=CCN(CCCCCC(=O)OC)CC(=O)NC.
What is the InChIKey of methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate?
The InChIKey is HPWCWCWBSDRCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-9-15(11-12(16)14-2)10-7-5-6-8-13(17)18-3/h4H,1,5-11H2,2-3H3,(H,14,16).
What are the key properties of methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate?
methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate has a molecular weight of 256.35 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(methylamino)-2-oxoethyl]-prop-2-enylamino]hexanoate is sourced from PubChem (CID 87623543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).