2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

C26H44O6 — CID 68641707

IUPAC2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2
InChIInChI=1S/2C13H22O3/c2*1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h2*8-11H,5-7H2,1-4H3
InChIKeyKFFKQFLVJUYEHR-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.47
Rot. Bonds2

About 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one (PubChem CID 68641707) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
PubChem CID68641707
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2
InChIInChI=1S/2C13H22O3/c2*1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h2*8-11H,5-7H2,1-4H3
InChIKeyKFFKQFLVJUYEHR-UHFFFAOYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
The IUPAC name of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one (CID 68641707) is 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one.
What is the SMILES notation for 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
The canonical SMILES for 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one is CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.
What is the InChIKey of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
The InChIKey is KFFKQFLVJUYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22O3/c2*1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h2*8-11H,5-7H2,1-4H3.
What are the key properties of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one has a molecular weight of 452.63 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one is sourced from PubChem (CID 68641707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).