1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen

C14H27NO — CID 163370442

IUPAC1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen
SMILESCC.CC(=O)N1CCC2(CC=CCC2)CC1.[H][H]
InChIInChI=1S/C12H19NO.C2H6.H2/c1-11(14)13-9-7-12(8-10-13)5-3-2-4-6-12;1-2;/h2-3H,4-10H2,1H3;1-2H3;1H
InChIKeyLIJSGPRJPIVQGU-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.63
Rot. Bonds

About 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen

1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen (PubChem CID 163370442) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen
PubChem CID163370442
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen
SMILESCC.CC(=O)N1CCC2(CC=CCC2)CC1.[H][H]
InChIInChI=1S/C12H19NO.C2H6.H2/c1-11(14)13-9-7-12(8-10-13)5-3-2-4-6-12;1-2;/h2-3H,4-10H2,1H3;1-2H3;1H
InChIKeyLIJSGPRJPIVQGU-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen?
The IUPAC name of 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen (CID 163370442) is 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen.
What is the SMILES notation for 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen?
The canonical SMILES for 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen is CC.CC(=O)N1CCC2(CC=CCC2)CC1.[H][H].
What is the InChIKey of 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen?
The InChIKey is LIJSGPRJPIVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C2H6.H2/c1-11(14)13-9-7-12(8-10-13)5-3-2-4-6-12;1-2;/h2-3H,4-10H2,1H3;1-2H3;1H.
What are the key properties of 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen?
1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen has a molecular weight of 225.38 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen is sourced from PubChem (CID 163370442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).