3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione

C9H12O4 — CID 19810828

IUPAC3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
SMILESCC1CC2(CC(C)C(=O)O2)OC1=O
InChIInChI=1S/C9H12O4/c1-5-3-9(12-7(5)10)4-6(2)8(11)13-9/h5-6H,3-4H2,1-2H3
InChIKeySUXLSKBZCREADW-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.85
Rot. Bonds

About 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione

3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione (PubChem CID 19810828) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione.

Molecular Properties

Compound Name3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
PubChem CID19810828
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
SMILESCC1CC2(CC(C)C(=O)O2)OC1=O
InChIInChI=1S/C9H12O4/c1-5-3-9(12-7(5)10)4-6(2)8(11)13-9/h5-6H,3-4H2,1-2H3
InChIKeySUXLSKBZCREADW-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
The IUPAC name of 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione (CID 19810828) is 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione.
What is the SMILES notation for 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
The canonical SMILES for 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione is CC1CC2(CC(C)C(=O)O2)OC1=O.
What is the InChIKey of 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
The InChIKey is SUXLSKBZCREADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-9(12-7(5)10)4-6(2)8(11)13-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione?
3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione has a molecular weight of 184.19 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1,6-dioxaspiro[4.4]nonane-2,7-dione is sourced from PubChem (CID 19810828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).