N-(oxan-4-ylmethyl)hepta-2,6-dienamide

C13H21NO2 — CID 123378174

IUPACN-(oxan-4-ylmethyl)hepta-2,6-dienamide
SMILESC=CCCC=CC(=O)NCC1CCOCC1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-13(15)14-11-12-7-9-16-10-8-12/h2,5-6,12H,1,3-4,7-11H2,(H,14,15)
InChIKeyBRHONDNZIAKNBJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.05
Rot. Bonds6

About N-(oxan-4-ylmethyl)hepta-2,6-dienamide

N-(oxan-4-ylmethyl)hepta-2,6-dienamide (PubChem CID 123378174) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)hepta-2,6-dienamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)hepta-2,6-dienamide
PubChem CID123378174
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-(oxan-4-ylmethyl)hepta-2,6-dienamide
SMILESC=CCCC=CC(=O)NCC1CCOCC1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-13(15)14-11-12-7-9-16-10-8-12/h2,5-6,12H,1,3-4,7-11H2,(H,14,15)
InChIKeyBRHONDNZIAKNBJ-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)hepta-2,6-dienamide?
The IUPAC name of N-(oxan-4-ylmethyl)hepta-2,6-dienamide (CID 123378174) is N-(oxan-4-ylmethyl)hepta-2,6-dienamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)hepta-2,6-dienamide?
The canonical SMILES for N-(oxan-4-ylmethyl)hepta-2,6-dienamide is C=CCCC=CC(=O)NCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)hepta-2,6-dienamide?
The InChIKey is BRHONDNZIAKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-13(15)14-11-12-7-9-16-10-8-12/h2,5-6,12H,1,3-4,7-11H2,(H,14,15).
What are the key properties of N-(oxan-4-ylmethyl)hepta-2,6-dienamide?
N-(oxan-4-ylmethyl)hepta-2,6-dienamide has a molecular weight of 223.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)hepta-2,6-dienamide is sourced from PubChem (CID 123378174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).