N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide

C26H35NO4 — CID 173274578

IUPACN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC1=CC(=O)C2OC2C1=O
InChIInChI=1S/C26H35NO4/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-23(29)27-21-16-22(28)25-26(31-25)24(21)30/h9,11,13,15-16,25-26H,6-8,10,12,14H2,1-5H3,(H,27,29)
InChIKeyMAJIMUFJLBXZMS-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.05
Rot. Bonds11

About N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide

N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide (PubChem CID 173274578) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide.

Molecular Properties

Compound NameN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
PubChem CID173274578
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC NameN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC1=CC(=O)C2OC2C1=O
InChIInChI=1S/C26H35NO4/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-23(29)27-21-16-22(28)25-26(31-25)24(21)30/h9,11,13,15-16,25-26H,6-8,10,12,14H2,1-5H3,(H,27,29)
InChIKeyMAJIMUFJLBXZMS-UHFFFAOYSA-N
XLogP5.05
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.05
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)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The IUPAC name of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide (CID 173274578) is N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide.
What is the SMILES notation for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The canonical SMILES for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide is CC(C)=CCCC(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)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The InChIKey is MAJIMUFJLBXZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-23(29)27-21-16-22(28)25-26(31-25)24(21)30/h9,11,13,15-16,25-26H,6-8,10,12,14H2,1-5H3,(H,27,29).
What are the key properties of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide has a molecular weight of 425.57 g/mol, XLogP of 5.05, 11 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)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide is sourced from PubChem (CID 173274578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).