(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one

C13H22O2 — CID 46896872

IUPAC(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one
SMILESCCCCC1(C)C[C@]2(CCCC2=O)CO1
InChIInChI=1S/C13H22O2/c1-3-4-7-12(2)9-13(10-15-12)8-5-6-11(13)14/h3-10H2,1-2H3/t12?,13-/m1/s1
InChIKeyJAGRXBSVQWYRSY-ZGTCLIOFSA-N
MW210.32 g/mol
LogP3.10
Rot. Bonds3

About (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one

(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one (PubChem CID 46896872) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one
PubChem CID46896872
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one
SMILESCCCCC1(C)C[C@]2(CCCC2=O)CO1
InChIInChI=1S/C13H22O2/c1-3-4-7-12(2)9-13(10-15-12)8-5-6-11(13)14/h3-10H2,1-2H3/t12?,13-/m1/s1
InChIKeyJAGRXBSVQWYRSY-ZGTCLIOFSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one
CID 46896868
2-methyl-2-pentyloxirane
CID 559073
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144
(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
CID 101035014
2-butyl-2-methyloxane
CID 13494550
6,6-dibutyloxan-2-one
CID 10822452
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305
6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
CID 15455654

Frequently Asked Questions

What is the IUPAC name of (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one?
The IUPAC name of (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one (CID 46896872) is (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one.
What is the SMILES notation for (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one?
The canonical SMILES for (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one is CCCCC1(C)C[C@]2(CCCC2=O)CO1.
What is the InChIKey of (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one?
The InChIKey is JAGRXBSVQWYRSY-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-7-12(2)9-13(10-15-12)8-5-6-11(13)14/h3-10H2,1-2H3/t12?,13-/m1/s1.
What are the key properties of (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one?
(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one has a molecular weight of 210.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one is sourced from PubChem (CID 46896872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).