(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate

C17H28O3 — CID 54433697

IUPAC(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC1(C)C(=O)CC2CC1C2(C)C
InChIInChI=1S/C17H28O3/c1-7-8-15(2,3)14(19)20-17(6)12-9-11(10-13(17)18)16(12,4)5/h11-12H,7-10H2,1-6H3
InChIKeyWJGRYXJPBRFYMH-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds4

About (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate

(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate (PubChem CID 54433697) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate.

Molecular Properties

Compound Name(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
PubChem CID54433697
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC1(C)C(=O)CC2CC1C2(C)C
InChIInChI=1S/C17H28O3/c1-7-8-15(2,3)14(19)20-17(6)12-9-11(10-13(17)18)16(12,4)5/h11-12H,7-10H2,1-6H3
InChIKeyWJGRYXJPBRFYMH-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
(1R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468509
(1S,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468510
[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
CID 101126195
(1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl) propanoate
CID 170691195
(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate
CID 147883269
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate
CID 146650209
2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate
CID 163866736
[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
CID 159032304
[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 118910067
ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 11301807

Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate?
The IUPAC name of (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate (CID 54433697) is (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate.
What is the SMILES notation for (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate?
The canonical SMILES for (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OC1(C)C(=O)CC2CC1C2(C)C.
What is the InChIKey of (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate?
The InChIKey is WJGRYXJPBRFYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-8-15(2,3)14(19)20-17(6)12-9-11(10-13(17)18)16(12,4)5/h11-12H,7-10H2,1-6H3.
What are the key properties of (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate?
(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate has a molecular weight of 280.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate is sourced from PubChem (CID 54433697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).