acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane

C13H27NO — CID 177319662

IUPACacetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane
SMILESC#C.C/C=C(/CCCN)OCC.CCC
InChIInChI=1S/C8H17NO.C3H8.C2H2/c1-3-8(10-4-2)6-5-7-9;1-3-2;1-2/h3H,4-7,9H2,1-2H3;3H2,1-2H3;1-2H/b8-3-;;
InChIKeyFRUVAIPNFGBMMJ-AFLHAROQSA-N
MW213.36 g/mol
LogP3.33
Rot. Bonds5

About acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane

acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane (PubChem CID 177319662) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane.

Molecular Properties

Compound Nameacetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane
PubChem CID177319662
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameacetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane
SMILESC#C.C/C=C(/CCCN)OCC.CCC
InChIInChI=1S/C8H17NO.C3H8.C2H2/c1-3-8(10-4-2)6-5-7-9;1-3-2;1-2/h3H,4-7,9H2,1-2H3;3H2,1-2H3;1-2H/b8-3-;;
InChIKeyFRUVAIPNFGBMMJ-AFLHAROQSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane?
The IUPAC name of acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane (CID 177319662) is acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane.
What is the SMILES notation for acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane?
The canonical SMILES for acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane is C#C.C/C=C(/CCCN)OCC.CCC.
What is the InChIKey of acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane?
The InChIKey is FRUVAIPNFGBMMJ-AFLHAROQSA-N. The full InChI is InChI=1S/C8H17NO.C3H8.C2H2/c1-3-8(10-4-2)6-5-7-9;1-3-2;1-2/h3H,4-7,9H2,1-2H3;3H2,1-2H3;1-2H/b8-3-;;.
What are the key properties of acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane?
acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane has a molecular weight of 213.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-4-ethoxyhex-4-en-1-amine;propane is sourced from PubChem (CID 177319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).