(3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate

C17H28O4 — CID 59566564

IUPAC(3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(C)CC2(CCCCC2)C(=O)O1
InChIInChI=1S/C17H28O4/c1-5-15(2,3)13(18)20-12-16(4)11-17(14(19)21-16)9-7-6-8-10-17/h5-12H2,1-4H3
InChIKeyGEQCCJCKAYRXJM-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.62
Rot. Bonds4

About (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate

(3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate (PubChem CID 59566564) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate
PubChem CID59566564
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(C)CC2(CCCCC2)C(=O)O1
InChIInChI=1S/C17H28O4/c1-5-15(2,3)13(18)20-12-16(4)11-17(14(19)21-16)9-7-6-8-10-17/h5-12H2,1-4H3
InChIKeyGEQCCJCKAYRXJM-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate
CID 118595030
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 23517797
(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate
CID 129121892
(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 121368423
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621
ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate
CID 102070372
ethyl 2-methyl-2-(1-methyl-3-oxocyclododecyl)propanoate
CID 11130713
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate (CID 59566564) is (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1(C)CC2(CCCCC2)C(=O)O1.
What is the InChIKey of (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is GEQCCJCKAYRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-15(2,3)13(18)20-12-16(4)11-17(14(19)21-16)9-7-6-8-10-17/h5-12H2,1-4H3.
What are the key properties of (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate?
(3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 296.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59566564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).