7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one

C11H18O3 — CID 13250974

IUPAC7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESCC1CC2(CC(C)(C)C1=O)OCCO2
InChIInChI=1S/C11H18O3/c1-8-6-11(13-4-5-14-11)7-10(2,3)9(8)12/h8H,4-7H2,1-3H3
InChIKeyMLQYTNPCCNIIQI-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds

About 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one

7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 13250974) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID13250974
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESCC1CC2(CC(C)(C)C1=O)OCCO2
InChIInChI=1S/C11H18O3/c1-8-6-11(13-4-5-14-11)7-10(2,3)9(8)12/h8H,4-7H2,1-3H3
InChIKeyMLQYTNPCCNIIQI-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one (CID 13250974) is 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one is CC1CC2(CC(C)(C)C1=O)OCCO2.
What is the InChIKey of 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is MLQYTNPCCNIIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-6-11(13-4-5-14-11)7-10(2,3)9(8)12/h8H,4-7H2,1-3H3.
What are the key properties of 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one?
7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 198.26 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9-trimethyl-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 13250974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).