(2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide

C15H25NO2 — CID 88991036

IUPAC(2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide
SMILESCC(C)C/C=C/C=C/C(=O)NCC1CCOCC1
InChIInChI=1S/C15H25NO2/c1-13(2)6-4-3-5-7-15(17)16-12-14-8-10-18-11-9-14/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,16,17)/b4-3+,7-5+
InChIKeyREHVMCRBWLEMRF-BDWKERMESA-N
MW251.37 g/mol
LogP2.69
Rot. Bonds6

About (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide

(2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide (PubChem CID 88991036) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide
PubChem CID88991036
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide
SMILESCC(C)C/C=C/C=C/C(=O)NCC1CCOCC1
InChIInChI=1S/C15H25NO2/c1-13(2)6-4-3-5-7-15(17)16-12-14-8-10-18-11-9-14/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,16,17)/b4-3+,7-5+
InChIKeyREHVMCRBWLEMRF-BDWKERMESA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide?
The IUPAC name of (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide (CID 88991036) is (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide?
The canonical SMILES for (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide is CC(C)C/C=C/C=C/C(=O)NCC1CCOCC1.
What is the InChIKey of (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide?
The InChIKey is REHVMCRBWLEMRF-BDWKERMESA-N. The full InChI is InChI=1S/C15H25NO2/c1-13(2)6-4-3-5-7-15(17)16-12-14-8-10-18-11-9-14/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,16,17)/b4-3+,7-5+.
What are the key properties of (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide?
(2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide has a molecular weight of 251.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-methyl-N-(oxan-4-ylmethyl)octa-2,4-dienamide is sourced from PubChem (CID 88991036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).