8-tert-butyl-1-oxaspiro[4.5]decan-2-one

C13H22O2 — CID 5260295

IUPAC8-tert-butyl-1-oxaspiro[4.5]decan-2-one
SMILESCC(C)(C)C1CCC2(CCC(=O)O2)CC1
InChIInChI=1S/C13H22O2/c1-12(2,3)10-4-7-13(8-5-10)9-6-11(14)15-13/h10H,4-9H2,1-3H3
InChIKeyKNLQQGJLNMJBQL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds

About 8-tert-butyl-1-oxaspiro[4.5]decan-2-one

8-tert-butyl-1-oxaspiro[4.5]decan-2-one (PubChem CID 5260295) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 8-tert-butyl-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-tert-butyl-1-oxaspiro[4.5]decan-2-one
PubChem CID5260295
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name8-tert-butyl-1-oxaspiro[4.5]decan-2-one
SMILESCC(C)(C)C1CCC2(CCC(=O)O2)CC1
InChIInChI=1S/C13H22O2/c1-12(2,3)10-4-7-13(8-5-10)9-6-11(14)15-13/h10H,4-9H2,1-3H3
InChIKeyKNLQQGJLNMJBQL-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Oxaspiro(4.5)decan-2-one, 8-methyl-
CID 175596
Tetrahydroactinidiolide
CID 536454
1-Oxaspiro(4.5)decan-2-one, 8-ethyl-, cis-
CID 18598146
1-Oxaspiro(4.5)decan-2-one, 8-(1-methylethyl)-, trans-
CID 6452049
3-Cyclohexyl-3-methyloxolane-2,5-dione
CID 13328987
(3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 6994918
Rumphellaone A
CID 49850828
3,3-Dimethyl-2-oxaspiro[4.5]decan-1-one
CID 2802933
4,8,12-Trimethyltridecan-4-olide
CID 567139
(3aS,7aS)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 12440745
Methyl 4-tert-butylcyclohexane-1-carboxylate
CID 530305
3-Ethyl-3-fluoro-2-oxaspiro[4.5]decan-1-one
CID 177851410

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of 8-tert-butyl-1-oxaspiro[4.5]decan-2-one (CID 5260295) is 8-tert-butyl-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-tert-butyl-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for 8-tert-butyl-1-oxaspiro[4.5]decan-2-one is CC(C)(C)C1CCC2(CCC(=O)O2)CC1.
What is the InChIKey of 8-tert-butyl-1-oxaspiro[4.5]decan-2-one?
The InChIKey is KNLQQGJLNMJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2,3)10-4-7-13(8-5-10)9-6-11(14)15-13/h10H,4-9H2,1-3H3.
What are the key properties of 8-tert-butyl-1-oxaspiro[4.5]decan-2-one?
8-tert-butyl-1-oxaspiro[4.5]decan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 5260295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).