methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate

C19H33NO5 — CID 59029690

IUPACmethyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate
SMILESC=CC(=O)N(CCCCCCCCCCC(=O)OC)CC(=O)OCC
InChIInChI=1S/C19H33NO5/c1-4-17(21)20(16-19(23)25-5-2)15-13-11-9-7-6-8-10-12-14-18(22)24-3/h4H,1,5-16H2,2-3H3
InChIKeyZKBCDQJHUJWNTQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.25
Rot. Bonds15

About methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate

methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate (PubChem CID 59029690) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate.

Molecular Properties

Compound Namemethyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate
PubChem CID59029690
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Namemethyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate
SMILESC=CC(=O)N(CCCCCCCCCCC(=O)OC)CC(=O)OCC
InChIInChI=1S/C19H33NO5/c1-4-17(21)20(16-19(23)25-5-2)15-13-11-9-7-6-8-10-12-14-18(22)24-3/h4H,1,5-16H2,2-3H3
InChIKeyZKBCDQJHUJWNTQ-UHFFFAOYSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate?
The IUPAC name of methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate (CID 59029690) is methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate.
What is the SMILES notation for methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate?
The canonical SMILES for methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate is C=CC(=O)N(CCCCCCCCCCC(=O)OC)CC(=O)OCC.
What is the InChIKey of methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate?
The InChIKey is ZKBCDQJHUJWNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO5/c1-4-17(21)20(16-19(23)25-5-2)15-13-11-9-7-6-8-10-12-14-18(22)24-3/h4H,1,5-16H2,2-3H3.
What are the key properties of methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate?
methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate has a molecular weight of 355.48 g/mol, XLogP of 3.25, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate is sourced from PubChem (CID 59029690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).