methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one

C17H28O4 — CID 91418820

IUPACmethyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
SMILESCCC(C)(C)C(=O)OC.O=C1OCCC12CC1CCC2C1
InChIInChI=1S/C10H14O2.C7H14O2/c11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;1-5-7(2,3)6(8)9-4/h7-8H,1-6H2;5H2,1-4H3
InChIKeyZAAYHCCRQRAVJD-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.34
Rot. Bonds2

About methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one

methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one (PubChem CID 91418820) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one.

Molecular Properties

Compound Namemethyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
PubChem CID91418820
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
SMILESCCC(C)(C)C(=O)OC.O=C1OCCC12CC1CCC2C1
InChIInChI=1S/C10H14O2.C7H14O2/c11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;1-5-7(2,3)6(8)9-4/h7-8H,1-6H2;5H2,1-4H3
InChIKeyZAAYHCCRQRAVJD-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate
CID 158840442
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate
CID 163415315
methane;methyl 2,2-dimethylbutanoate
CID 161256043
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
1-(2,2-dimethylbutanoyl)spiro[azetidine-4,2'-bicyclo[2.2.1]heptane]-2-one
CID 67963899
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,3,3-trimethyl-2-(1,2,2-trimethylcyclopropyl)butanoate
CID 123463732
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate
CID 90930205
(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
CID 159820948
[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 122663952
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
3,4-dimethyloxolane-2,5-dione;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis(methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
CID 157408174

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
The IUPAC name of methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one (CID 91418820) is methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one.
What is the SMILES notation for methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
The canonical SMILES for methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one is CCC(C)(C)C(=O)OC.O=C1OCCC12CC1CCC2C1.
What is the InChIKey of methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
The InChIKey is ZAAYHCCRQRAVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C7H14O2/c11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;1-5-7(2,3)6(8)9-4/h7-8H,1-6H2;5H2,1-4H3.
What are the key properties of methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one has a molecular weight of 296.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one is sourced from PubChem (CID 91418820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).