N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide

C18H27NO4 — CID 15342879

IUPACN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)NC1=CC(=O)C2OC2C1=O
InChIInChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-15(21)19-13-12-14(20)17-18(23-17)16(13)22/h12,17-18H,2-11H2,1H3,(H,19,21)
InChIKeyCPLOIQOGHRAUFQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.83
Rot. Bonds11

About N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide

N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide (PubChem CID 15342879) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide.

Molecular Properties

Compound NameN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide
PubChem CID15342879
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC NameN-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)NC1=CC(=O)C2OC2C1=O
InChIInChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-15(21)19-13-12-14(20)17-18(23-17)16(13)22/h12,17-18H,2-11H2,1H3,(H,19,21)
InChIKeyCPLOIQOGHRAUFQ-UHFFFAOYSA-N
XLogP2.83
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)dodecanamide?
The IUPAC name of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide (CID 15342879) is N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide.
What is the SMILES notation for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide?
The canonical SMILES for N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide is CCCCCCCCCCCC(=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)dodecanamide?
The InChIKey is CPLOIQOGHRAUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-15(21)19-13-12-14(20)17-18(23-17)16(13)22/h12,17-18H,2-11H2,1H3,(H,19,21).
What are the key properties of N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide?
N-(2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)dodecanamide has a molecular weight of 321.42 g/mol, XLogP of 2.83, 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)dodecanamide is sourced from PubChem (CID 15342879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).