2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one

C11H16O2 — CID 101268637

IUPAC2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one
SMILESC=CC1CC2(CCCCC2=O)C1O
InChIInChI=1S/C11H16O2/c1-2-8-7-11(10(8)13)6-4-3-5-9(11)12/h2,8,10,13H,1,3-7H2
InChIKeyXZTHCKVVZOBCBO-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.68
Rot. Bonds1

About 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one

2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one (PubChem CID 101268637) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one.

Molecular Properties

Compound Name2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one
PubChem CID101268637
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one
SMILESC=CC1CC2(CCCCC2=O)C1O
InChIInChI=1S/C11H16O2/c1-2-8-7-11(10(8)13)6-4-3-5-9(11)12/h2,8,10,13H,1,3-7H2
InChIKeyXZTHCKVVZOBCBO-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one?
The IUPAC name of 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one (CID 101268637) is 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one.
What is the SMILES notation for 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one?
The canonical SMILES for 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one is C=CC1CC2(CCCCC2=O)C1O.
What is the InChIKey of 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one?
The InChIKey is XZTHCKVVZOBCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-8-7-11(10(8)13)6-4-3-5-9(11)12/h2,8,10,13H,1,3-7H2.
What are the key properties of 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one?
2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one has a molecular weight of 180.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-hydroxyspiro[3.5]nonan-9-one is sourced from PubChem (CID 101268637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).