[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate

C16H24O2 — CID 139546786

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C16H24O2/c1-4-16(2,3)15(17)18-11-14-12-9-7-5-6-8-10-13(12)14/h12-14H,4,7-11H2,1-3H3/t12-,13+,14?
InChIKeyMYJYJADVXYFEFC-PBWFPOADSA-N
MW248.37 g/mol
LogP3.41
Rot. Bonds4

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate (PubChem CID 139546786) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
PubChem CID139546786
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C16H24O2/c1-4-16(2,3)15(17)18-11-14-12-9-7-5-6-8-10-13(12)14/h12-14H,4,7-11H2,1-3H3/t12-,13+,14?
InChIKeyMYJYJADVXYFEFC-PBWFPOADSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
CID 141364069
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
CID 59779794
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
iodomethyl 2,2-dimethylbutanoate
CID 14459667
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
ethyl 2,2-dimethylbutanoate
CID 20744002
1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
CID 59848059
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol
CID 123524420
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate (CID 139546786) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate?
The InChIKey is MYJYJADVXYFEFC-PBWFPOADSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-16(2,3)15(17)18-11-14-12-9-7-5-6-8-10-13(12)14/h12-14H,4,7-11H2,1-3H3/t12-,13+,14?.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate has a molecular weight of 248.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 139546786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).