N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide

C16H25NO — CID 71748744

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide
SMILESC#CCCCC(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H25NO/c1-5-6-7-11-16(18)17-13-12-15(4)10-8-9-14(2)3/h1,9,12H,6-8,10-11,13H2,2-4H3,(H,17,18)/b15-12+
InChIKeyOYMBSEAQGNNMTF-NTCAYCPXSA-N
MW247.38 g/mol
LogP3.60
Rot. Bonds8

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide

N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide (PubChem CID 71748744) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide
PubChem CID71748744
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide
SMILESC#CCCCC(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H25NO/c1-5-6-7-11-16(18)17-13-12-15(4)10-8-9-14(2)3/h1,9,12H,6-8,10-11,13H2,2-4H3,(H,17,18)/b15-12+
InChIKeyOYMBSEAQGNNMTF-NTCAYCPXSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide (CID 71748744) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide is C#CCCCC(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide?
The InChIKey is OYMBSEAQGNNMTF-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-6-7-11-16(18)17-13-12-15(4)10-8-9-14(2)3/h1,9,12H,6-8,10-11,13H2,2-4H3,(H,17,18)/b15-12+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide has a molecular weight of 247.38 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]hex-5-ynamide is sourced from PubChem (CID 71748744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).