(2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide

C17H25NO2 — CID 88991007

IUPAC(2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide
SMILESC#CCCCC/C=C/C=C/C(=O)NCC1CCOCC1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-7-8-9-10-17(19)18-15-16-11-13-20-14-12-16/h1,7-10,16H,3-6,11-15H2,(H,18,19)/b8-7+,10-9+
InChIKeyBAGLKZFRXCOOEE-XBLVEGMJSA-N
MW275.39 g/mol
LogP2.84
Rot. Bonds8

About (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide

(2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide (PubChem CID 88991007) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide.

Molecular Properties

Compound Name(2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide
PubChem CID88991007
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide
SMILESC#CCCCC/C=C/C=C/C(=O)NCC1CCOCC1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-7-8-9-10-17(19)18-15-16-11-13-20-14-12-16/h1,7-10,16H,3-6,11-15H2,(H,18,19)/b8-7+,10-9+
InChIKeyBAGLKZFRXCOOEE-XBLVEGMJSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide?
The IUPAC name of (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide (CID 88991007) is (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide.
What is the SMILES notation for (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide?
The canonical SMILES for (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide is C#CCCCC/C=C/C=C/C(=O)NCC1CCOCC1.
What is the InChIKey of (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide?
The InChIKey is BAGLKZFRXCOOEE-XBLVEGMJSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-5-6-7-8-9-10-17(19)18-15-16-11-13-20-14-12-16/h1,7-10,16H,3-6,11-15H2,(H,18,19)/b8-7+,10-9+.
What are the key properties of (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide?
(2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide has a molecular weight of 275.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(oxan-4-ylmethyl)undeca-2,4-dien-10-ynamide is sourced from PubChem (CID 88991007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).