1-ethenyl-2-oxaspiro[5.5]undecan-9-one

C12H18O2 — CID 118963038

IUPAC1-ethenyl-2-oxaspiro[5.5]undecan-9-one
SMILESC=CC1OCCCC12CCC(=O)CC2
InChIInChI=1S/C12H18O2/c1-2-11-12(6-3-9-14-11)7-4-10(13)5-8-12/h2,11H,1,3-9H2
InChIKeyBYHKDOUGWAHDTK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

About 1-ethenyl-2-oxaspiro[5.5]undecan-9-one

1-ethenyl-2-oxaspiro[5.5]undecan-9-one (PubChem CID 118963038) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-ethenyl-2-oxaspiro[5.5]undecan-9-one.

Molecular Properties

Compound Name1-ethenyl-2-oxaspiro[5.5]undecan-9-one
PubChem CID118963038
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-ethenyl-2-oxaspiro[5.5]undecan-9-one
SMILESC=CC1OCCCC12CCC(=O)CC2
InChIInChI=1S/C12H18O2/c1-2-11-12(6-3-9-14-11)7-4-10(13)5-8-12/h2,11H,1,3-9H2
InChIKeyBYHKDOUGWAHDTK-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethenyl-2-oxaspiro[5.5]undecan-9-one?
The IUPAC name of 1-ethenyl-2-oxaspiro[5.5]undecan-9-one (CID 118963038) is 1-ethenyl-2-oxaspiro[5.5]undecan-9-one.
What is the SMILES notation for 1-ethenyl-2-oxaspiro[5.5]undecan-9-one?
The canonical SMILES for 1-ethenyl-2-oxaspiro[5.5]undecan-9-one is C=CC1OCCCC12CCC(=O)CC2.
What is the InChIKey of 1-ethenyl-2-oxaspiro[5.5]undecan-9-one?
The InChIKey is BYHKDOUGWAHDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-11-12(6-3-9-14-11)7-4-10(13)5-8-12/h2,11H,1,3-9H2.
What are the key properties of 1-ethenyl-2-oxaspiro[5.5]undecan-9-one?
1-ethenyl-2-oxaspiro[5.5]undecan-9-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-oxaspiro[5.5]undecan-9-one is sourced from PubChem (CID 118963038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).