9-butyl-2-oxaspiro[4.4]nonane-1,3-dione

C12H18O3 — CID 121016385

IUPAC9-butyl-2-oxaspiro[4.4]nonane-1,3-dione
SMILESCCCCC1CCCC12CC(=O)OC2=O
InChIInChI=1S/C12H18O3/c1-2-3-5-9-6-4-7-12(9)8-10(13)15-11(12)14/h9H,2-8H2,1H3
InChIKeyZZEBZCXCLDHVAY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.44
Rot. Bonds3

About 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione

9-butyl-2-oxaspiro[4.4]nonane-1,3-dione (PubChem CID 121016385) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name9-butyl-2-oxaspiro[4.4]nonane-1,3-dione
PubChem CID121016385
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name9-butyl-2-oxaspiro[4.4]nonane-1,3-dione
SMILESCCCCC1CCCC12CC(=O)OC2=O
InChIInChI=1S/C12H18O3/c1-2-3-5-9-6-4-7-12(9)8-10(13)15-11(12)14/h9H,2-8H2,1H3
InChIKeyZZEBZCXCLDHVAY-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
CID 54188835
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
CID 56930376
1-cyclopropyl-2-pentylcyclopentan-1-ol
CID 118117047
2-butyl-1-methyl-1-methylsulfanylcyclohexane
CID 139397086
1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
2-butyl-1-ethynylcyclopentan-1-ol
CID 23346684
trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415303
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
2-butyl-1-methyl-1-nitrosocyclopropane
CID 88564371
3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13436243

Frequently Asked Questions

What is the IUPAC name of 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione (CID 121016385) is 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione is CCCCC1CCCC12CC(=O)OC2=O.
What is the InChIKey of 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione?
The InChIKey is ZZEBZCXCLDHVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-5-9-6-4-7-12(9)8-10(13)15-11(12)14/h9H,2-8H2,1H3.
What are the key properties of 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione?
9-butyl-2-oxaspiro[4.4]nonane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-2-oxaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 121016385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).