N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide

C21H27NO4 — CID 85074360

IUPACN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC1=CC(=O)C2OC2C1=O
InChIInChI=1S/C21H27NO4/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-18(24)22-16-12-17(23)20-21(26-20)19(16)25/h7,9,11-12,20-21H,5-6,8,10H2,1-4H3,(H,22,24)
InChIKeyRZICOJXTFIUGPE-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.32
Rot. Bonds8

About N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide

N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 85074360) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound NameN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID85074360
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC NameN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC1=CC(=O)C2OC2C1=O
InChIInChI=1S/C21H27NO4/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-18(24)22-16-12-17(23)20-21(26-20)19(16)25/h7,9,11-12,20-21H,5-6,8,10H2,1-4H3,(H,22,24)
InChIKeyRZICOJXTFIUGPE-UHFFFAOYSA-N
XLogP3.32
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 85074360) is N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide is CC(C)=CCCC(C)=CCCC(C)=CC(=O)NC1=CC(=O)C2OC2C1=O.
What is the InChIKey of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is RZICOJXTFIUGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-18(24)22-16-12-17(23)20-21(26-20)19(16)25/h7,9,11-12,20-21H,5-6,8,10H2,1-4H3,(H,22,24).
What are the key properties of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 357.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 85074360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).