acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate

C27H48O8 — CID 160715093

IUPACacetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
SMILESC.CC(=O)OC(C)=O.CC(=O)OC1OC(C)CC12CCCCC2.CC1CC2(CCCCC2)C(O)O1
InChIInChI=1S/C12H20O3.C10H18O2.C4H6O3.CH4/c1-9-8-12(6-4-3-5-7-12)11(14-9)15-10(2)13;1-8-7-10(9(11)12-8)5-3-2-4-6-10;1-3(5)7-4(2)6;/h9,11H,3-8H2,1-2H3;8-9,11H,2-7H2,1H3;1-2H3;1H4
InChIKeyRSJBJOJKKNNDJF-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.43
Rot. Bonds1

About acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate

acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate (PubChem CID 160715093) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate.

Molecular Properties

Compound Nameacetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
PubChem CID160715093
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Nameacetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
SMILESC.CC(=O)OC(C)=O.CC(=O)OC1OC(C)CC12CCCCC2.CC1CC2(CCCCC2)C(O)O1
InChIInChI=1S/C12H20O3.C10H18O2.C4H6O3.CH4/c1-9-8-12(6-4-3-5-7-12)11(14-9)15-10(2)13;1-8-7-10(9(11)12-8)5-3-2-4-6-10;1-3(5)7-4(2)6;/h9,11H,3-8H2,1-2H3;8-9,11H,2-7H2,1H3;1-2H3;1H4
InChIKeyRSJBJOJKKNNDJF-UHFFFAOYSA-N
XLogP5.43
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate
CID 129168497
acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol
CID 158762949
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 154559870
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate
CID 123682100
1,3-dimethyl-2-oxaspiro[4.5]decane
CID 58143079
[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate
CID 58991093
3-(2-hydroxyethyl)-2-oxaspiro[4.5]decan-1-ol
CID 167048650
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl acetate
CID 171402327
acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate
CID 161373062
[(1R,2S,7R,8S,9R,10S)-2,7-diacetyloxy-10-hydroxy-11,12-dioxatricyclo[7.2.1.02,7]dodecan-8-yl] acetate
CID 23232545
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate?
The IUPAC name of acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate (CID 160715093) is acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate.
What is the SMILES notation for acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate?
The canonical SMILES for acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate is C.CC(=O)OC(C)=O.CC(=O)OC1OC(C)CC12CCCCC2.CC1CC2(CCCCC2)C(O)O1.
What is the InChIKey of acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate?
The InChIKey is RSJBJOJKKNNDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3.C10H18O2.C4H6O3.CH4/c1-9-8-12(6-4-3-5-7-12)11(14-9)15-10(2)13;1-8-7-10(9(11)12-8)5-3-2-4-6-10;1-3(5)7-4(2)6;/h9,11H,3-8H2,1-2H3;8-9,11H,2-7H2,1H3;1-2H3;1H4.
What are the key properties of acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate?
acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate has a molecular weight of 500.67 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate is sourced from PubChem (CID 160715093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).