2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one

C16H24O5 — CID 158688642

IUPAC2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
SMILESCC1(C)C(=O)CCC12OCCO2.CC1(C)C(=O)CCC1=O
InChIInChI=1S/C9H14O3.C7H10O2/c1-8(2)7(10)3-4-9(8)11-5-6-12-9;1-7(2)5(8)3-4-6(7)9/h3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyIGBFEJBXKRGOSD-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.06
Rot. Bonds

About 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one

2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one (PubChem CID 158688642) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
PubChem CID158688642
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
SMILESCC1(C)C(=O)CCC12OCCO2.CC1(C)C(=O)CCC1=O
InChIInChI=1S/C9H14O3.C7H10O2/c1-8(2)7(10)3-4-9(8)11-5-6-12-9;1-7(2)5(8)3-4-6(7)9/h3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyIGBFEJBXKRGOSD-UHFFFAOYSA-N
XLogP2.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethyl-1,4-dioxaspiro[4.6]undecane-9,10-dione
CID 91493617
6,6,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 146082096
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
8-ethyl-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 135272614
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
CID 146248415
5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
CID 153279289
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride
CID 173462219
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
2,2-dimethyloxolan-3-one
CID 13010294
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one (CID 158688642) is 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one is CC1(C)C(=O)CCC12OCCO2.CC1(C)C(=O)CCC1=O.
What is the InChIKey of 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one?
The InChIKey is IGBFEJBXKRGOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C7H10O2/c1-8(2)7(10)3-4-9(8)11-5-6-12-9;1-7(2)5(8)3-4-6(7)9/h3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one?
2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one has a molecular weight of 296.36 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 158688642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).