methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate

C24H43NO5 — CID 59029722

IUPACmethyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate
SMILESC=CC(=O)N(CCCCCCCCCCCCCCCC(=O)OC)CC(=O)OCC
InChIInChI=1S/C24H43NO5/c1-4-22(26)25(21-24(28)30-5-2)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23(27)29-3/h4H,1,5-21H2,2-3H3
InChIKeyCQQCTWVPMYXYRG-UHFFFAOYSA-N
MW425.61 g/mol
LogP5.20
Rot. Bonds20

About methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate

methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate (PubChem CID 59029722) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate.

Molecular Properties

Compound Namemethyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate
PubChem CID59029722
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Namemethyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate
SMILESC=CC(=O)N(CCCCCCCCCCCCCCCC(=O)OC)CC(=O)OCC
InChIInChI=1S/C24H43NO5/c1-4-22(26)25(21-24(28)30-5-2)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23(27)29-3/h4H,1,5-21H2,2-3H3
InChIKeyCQQCTWVPMYXYRG-UHFFFAOYSA-N
XLogP5.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.20
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 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate?
The IUPAC name of methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate (CID 59029722) is methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate.
What is the SMILES notation for methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate?
The canonical SMILES for methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate is C=CC(=O)N(CCCCCCCCCCCCCCCC(=O)OC)CC(=O)OCC.
What is the InChIKey of methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate?
The InChIKey is CQQCTWVPMYXYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO5/c1-4-22(26)25(21-24(28)30-5-2)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23(27)29-3/h4H,1,5-21H2,2-3H3.
What are the key properties of methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate?
methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate has a molecular weight of 425.61 g/mol, XLogP of 5.20, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate is sourced from PubChem (CID 59029722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).