3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane

C19H31N — CID 155709835

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane
SMILESC=C/C=C\C1=C(C=C)CC2(CCN(CC)CC2)C1.CC
InChIInChI=1S/C17H25N.C2H6/c1-4-7-8-16-14-17(13-15(16)5-2)9-11-18(6-3)12-10-17;1-2/h4-5,7-8H,1-2,6,9-14H2,3H3;1-2H3/b8-7-;
InChIKeyXOLKKGCAYKDMQU-CFYXSCKTSA-N
MW273.46 g/mol
LogP5.13
Rot. Bonds4

About 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane

3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane (PubChem CID 155709835) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane
PubChem CID155709835
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane
SMILESC=C/C=C\C1=C(C=C)CC2(CCN(CC)CC2)C1.CC
InChIInChI=1S/C17H25N.C2H6/c1-4-7-8-16-14-17(13-15(16)5-2)9-11-18(6-3)12-10-17;1-2/h4-5,7-8H,1-2,6,9-14H2,3H3;1-2H3/b8-7-;
InChIKeyXOLKKGCAYKDMQU-CFYXSCKTSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane (CID 155709835) is 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane is C=C/C=C\C1=C(C=C)CC2(CCN(CC)CC2)C1.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane?
The InChIKey is XOLKKGCAYKDMQU-CFYXSCKTSA-N. The full InChI is InChI=1S/C17H25N.C2H6/c1-4-7-8-16-14-17(13-15(16)5-2)9-11-18(6-3)12-10-17;1-2/h4-5,7-8H,1-2,6,9-14H2,3H3;1-2H3/b8-7-;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane?
3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane has a molecular weight of 273.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-8-ethyl-8-azaspiro[4.5]dec-2-ene;ethane is sourced from PubChem (CID 155709835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).