spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate

C16H26O3 — CID 70938272

IUPACspiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC21CCOC1
InChIInChI=1S/C16H26O3/c1-4-15(2,3)14(17)19-13-8-12-7-11(13)9-16(12)5-6-18-10-16/h11-13H,4-10H2,1-3H3
InChIKeyHJLCROWDKOHSTJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds3

About spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate

spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate (PubChem CID 70938272) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namespiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
PubChem CID70938272
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namespiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC21CCOC1
InChIInChI=1S/C16H26O3/c1-4-15(2,3)14(17)19-13-8-12-7-11(13)9-16(12)5-6-18-10-16/h11-13H,4-10H2,1-3H3
InChIKeyHJLCROWDKOHSTJ-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
CID 122606101
ethyl 5-oxaspiro[2.4]heptane-2-carboxylate
CID 130668492
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
CID 91867225
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(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;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 157067890
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
CID 165076093
[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
CID 126735845

Frequently Asked Questions

What is the IUPAC name of spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate?
The IUPAC name of spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate (CID 70938272) is spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC21CCOC1.
What is the InChIKey of spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate?
The InChIKey is HJLCROWDKOHSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-15(2,3)14(17)19-13-8-12-7-11(13)9-16(12)5-6-18-10-16/h11-13H,4-10H2,1-3H3.
What are the key properties of spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate?
spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate has a molecular weight of 266.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 70938272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).