acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol

C25H44O6 — CID 158762949

IUPACacetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol
SMILESCC(=O)OC(C)=O.CC1OCCCC12CCCCC2.OC1OCCCC12CCCCC2
InChIInChI=1S/C11H20O.C10H18O2.C4H6O3/c1-10-11(8-5-9-12-10)6-3-2-4-7-11;11-9-10(7-4-8-12-9)5-2-1-3-6-10;1-3(5)7-4(2)6/h10H,2-9H2,1H3;9,11H,1-8H2;1-2H3
InChIKeyIOWZXPYKUHBYSQ-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.30
Rot. Bonds

About acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol

acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol (PubChem CID 158762949) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol.

Molecular Properties

Compound Nameacetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol
PubChem CID158762949
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Nameacetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol
SMILESCC(=O)OC(C)=O.CC1OCCCC12CCCCC2.OC1OCCCC12CCCCC2
InChIInChI=1S/C11H20O.C10H18O2.C4H6O3/c1-10-11(8-5-9-12-10)6-3-2-4-7-11;11-9-10(7-4-8-12-9)5-2-1-3-6-10;1-3(5)7-4(2)6/h10H,2-9H2,1H3;9,11H,1-8H2;1-2H3
InChIKeyIOWZXPYKUHBYSQ-UHFFFAOYSA-N
XLogP5.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol with MolForge

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Related Compounds

acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
CID 160715093
2-oxaspiro[4.5]decan-1-ylmethyl acetate
CID 102349423
1-(3-ethoxy-2-methyloxolan-3-yl)propan-1-one
CID 83225931
(2S,3R)-3-(methoxymethyl)-2-methyloxocan-3-ol
CID 15853495
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
CID 58183504
3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid
CID 114533925
ethane;2,3,3-trimethyloxane
CID 142059544
3,3-difluoro-2-methyloxane
CID 146204349
acetyl acetate;1,3-dioxane
CID 174949221
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
1,3-dimethyl-2-oxaspiro[4.5]decane
CID 58143079
2-(1-aminocyclohexyl)-1-(2-methylmorpholin-4-yl)ethanone
CID 64685311

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol?
The IUPAC name of acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol (CID 158762949) is acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol.
What is the SMILES notation for acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol?
The canonical SMILES for acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol is CC(=O)OC(C)=O.CC1OCCCC12CCCCC2.OC1OCCCC12CCCCC2.
What is the InChIKey of acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol?
The InChIKey is IOWZXPYKUHBYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.C10H18O2.C4H6O3/c1-10-11(8-5-9-12-10)6-3-2-4-7-11;11-9-10(7-4-8-12-9)5-2-1-3-6-10;1-3(5)7-4(2)6/h10H,2-9H2,1H3;9,11H,1-8H2;1-2H3.
What are the key properties of acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol?
acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol has a molecular weight of 440.62 g/mol, XLogP of 5.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-methyl-2-oxaspiro[5.5]undecane;2-oxaspiro[5.5]undecan-1-ol is sourced from PubChem (CID 158762949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).