3-butyl-1-oxaspiro[4.4]nonan-4-one

C12H20O2 — CID 118519554

IUPAC3-butyl-1-oxaspiro[4.4]nonan-4-one
SMILESCCCCC1COC2(CCCC2)C1=O
InChIInChI=1S/C12H20O2/c1-2-3-6-10-9-14-12(11(10)13)7-4-5-8-12/h10H,2-9H2,1H3
InChIKeyGSXSCBHAPAMNIE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.70
Rot. Bonds3

About 3-butyl-1-oxaspiro[4.4]nonan-4-one

3-butyl-1-oxaspiro[4.4]nonan-4-one (PubChem CID 118519554) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butyl-1-oxaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-butyl-1-oxaspiro[4.4]nonan-4-one
PubChem CID118519554
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butyl-1-oxaspiro[4.4]nonan-4-one
SMILESCCCCC1COC2(CCCC2)C1=O
InChIInChI=1S/C12H20O2/c1-2-3-6-10-9-14-12(11(10)13)7-4-5-8-12/h10H,2-9H2,1H3
InChIKeyGSXSCBHAPAMNIE-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-oxaspiro[4.4]nonan-4-one?
The IUPAC name of 3-butyl-1-oxaspiro[4.4]nonan-4-one (CID 118519554) is 3-butyl-1-oxaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-butyl-1-oxaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-butyl-1-oxaspiro[4.4]nonan-4-one is CCCCC1COC2(CCCC2)C1=O.
What is the InChIKey of 3-butyl-1-oxaspiro[4.4]nonan-4-one?
The InChIKey is GSXSCBHAPAMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-6-10-9-14-12(11(10)13)7-4-5-8-12/h10H,2-9H2,1H3.
What are the key properties of 3-butyl-1-oxaspiro[4.4]nonan-4-one?
3-butyl-1-oxaspiro[4.4]nonan-4-one has a molecular weight of 196.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-oxaspiro[4.4]nonan-4-one is sourced from PubChem (CID 118519554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).