2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide

C16H21NO5 — CID 940003

IUPAC2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C16H21NO5/c1-12(2)16(18)17-13-3-4-14-15(11-13)22-10-8-20-6-5-19-7-9-21-14/h3-4,11H,1,5-10H2,2H3,(H,17,18)
InChIKeySHOAYIYXGKLRBB-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.01
Rot. Bonds2

About 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide

2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide (PubChem CID 940003) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide
PubChem CID940003
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C16H21NO5/c1-12(2)16(18)17-13-3-4-14-15(11-13)22-10-8-20-6-5-19-7-9-21-14/h3-4,11H,1,5-10H2,2H3,(H,17,18)
InChIKeySHOAYIYXGKLRBB-UHFFFAOYSA-N
XLogP2.01
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide (CID 940003) is 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide is C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide?
The InChIKey is SHOAYIYXGKLRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-12(2)16(18)17-13-3-4-14-15(11-13)22-10-8-20-6-5-19-7-9-21-14/h3-4,11H,1,5-10H2,2H3,(H,17,18).
What are the key properties of 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide?
2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)prop-2-enamide is sourced from PubChem (CID 940003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).