3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine

C15H23NO — CID 166840794

IUPAC3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine
SMILESCCO/C1=C/CC/C=C\C#C[C@@H]1CCCNC
InChIInChI=1S/C15H23NO/c1-3-17-15-12-8-6-4-5-7-10-14(15)11-9-13-16-2/h4-5,12,14,16H,3,6,8-9,11,13H2,1-2H3/b5-4-,15-12+/t14-/m1/s1
InChIKeyWEHNEXXKTKZCFC-VHPOTVKISA-N
MW233.35 g/mol
LogP2.88
Rot. Bonds6

About 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine

3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine (PubChem CID 166840794) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine
PubChem CID166840794
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine
SMILESCCO/C1=C/CC/C=C\C#C[C@@H]1CCCNC
InChIInChI=1S/C15H23NO/c1-3-17-15-12-8-6-4-5-7-10-14(15)11-9-13-16-2/h4-5,12,14,16H,3,6,8-9,11,13H2,1-2H3/b5-4-,15-12+/t14-/m1/s1
InChIKeyWEHNEXXKTKZCFC-VHPOTVKISA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine (CID 166840794) is 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine is CCO/C1=C/CC/C=C\C#C[C@@H]1CCCNC.
What is the InChIKey of 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine?
The InChIKey is WEHNEXXKTKZCFC-VHPOTVKISA-N. The full InChI is InChI=1S/C15H23NO/c1-3-17-15-12-8-6-4-5-7-10-14(15)11-9-13-16-2/h4-5,12,14,16H,3,6,8-9,11,13H2,1-2H3/b5-4-,15-12+/t14-/m1/s1.
What are the key properties of 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine?
3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine has a molecular weight of 233.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4Z,8E)-9-ethoxycyclonona-4,8-dien-2-yn-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 166840794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).