ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide

C11H28INO2 — CID 142327626

IUPACethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide
SMILESCC.CCOC/C=C\COCCNC.I.[H][H]
InChIInChI=1S/C9H19NO2.C2H6.HI.H2/c1-3-11-7-4-5-8-12-9-6-10-2;1-2;;/h4-5,10H,3,6-9H2,1-2H3;1-2H3;2*1H/b5-4-;;;
InChIKeyRGLNWPFRUOBFTJ-OAWHIZORSA-N
MW333.25 g/mol
LogP2.71
Rot. Bonds8

About ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide

ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide (PubChem CID 142327626) has the molecular formula C11H28INO2 and a molecular weight of 333.25 g/mol. Its IUPAC name is ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Nameethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide
PubChem CID142327626
Molecular FormulaC11H28INO2
Molecular Weight333.25 g/mol
Exact Mass333.12
IUPAC Nameethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide
SMILESCC.CCOC/C=C\COCCNC.I.[H][H]
InChIInChI=1S/C9H19NO2.C2H6.HI.H2/c1-3-11-7-4-5-8-12-9-6-10-2;1-2;;/h4-5,10H,3,6-9H2,1-2H3;1-2H3;2*1H/b5-4-;;;
InChIKeyRGLNWPFRUOBFTJ-OAWHIZORSA-N
XLogP2.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide?
The IUPAC name of ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide (CID 142327626) is ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide.
What is the SMILES notation for ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide?
The canonical SMILES for ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide is CC.CCOC/C=C\COCCNC.I.[H][H].
What is the InChIKey of ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide?
The InChIKey is RGLNWPFRUOBFTJ-OAWHIZORSA-N. The full InChI is InChI=1S/C9H19NO2.C2H6.HI.H2/c1-3-11-7-4-5-8-12-9-6-10-2;1-2;;/h4-5,10H,3,6-9H2,1-2H3;1-2H3;2*1H/b5-4-;;;.
What are the key properties of ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide?
ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide has a molecular weight of 333.25 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine;molecular hydrogen;hydroiodide is sourced from PubChem (CID 142327626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).