3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one

C10H14O2 — CID 10877508

IUPAC3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILES[2H]CC1=CC2(CCCCC2)OC1=O
InChIInChI=1S/C10H14O2/c1-8-7-10(12-9(8)11)5-3-2-4-6-10/h7H,2-6H2,1H3/i1D
InChIKeySGWCVXAVXOTHJZ-MICDWDOJSA-N
MW167.23 g/mol
LogP2.19
Rot. Bonds1

About 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one

3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 10877508) has the molecular formula C10H14O2 and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID10877508
Molecular FormulaC10H14O2
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILES[2H]CC1=CC2(CCCCC2)OC1=O
InChIInChI=1S/C10H14O2/c1-8-7-10(12-9(8)11)5-3-2-4-6-10/h7H,2-6H2,1H3/i1D
InChIKeySGWCVXAVXOTHJZ-MICDWDOJSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

plakilactone C
CID 71451878
(-)-Actinidiolide
CID 11062957
(5S)-4,8-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 21668635
(5R)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
CID 11586873
(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-one
CID 71462572
(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
CID 162856502
1-Oxaspiro(4.5)dec-3-en-2-one
CID 642952
4-Hexyl-5,5-dimethylfuran-2-one
CID 10679409
4-(2-Cyclohexylethyl)-5,5-dimethylfuran-2-one
CID 10822930
Agn-PC-03E5J0
CID 11126831
3-Methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 10942809
4-Methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 12471977

Frequently Asked Questions

What is the IUPAC name of 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 10877508) is 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one is [2H]CC1=CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is SGWCVXAVXOTHJZ-MICDWDOJSA-N. The full InChI is InChI=1S/C10H14O2/c1-8-7-10(12-9(8)11)5-3-2-4-6-10/h7H,2-6H2,1H3/i1D.
What are the key properties of 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 167.23 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(deuteriomethyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 10877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).