(1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate

C15H24O3 — CID 91017052

IUPAC(1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC2C(=O)CC1(C)C2(C)C
InChIInChI=1S/C15H24O3/c1-13(2,3)12(17)18-11-7-9-10(16)8-15(11,6)14(9,4)5/h9,11H,7-8H2,1-6H3
InChIKeyXAYMDQPGIYALPP-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds1

About (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate

(1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate (PubChem CID 91017052) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate
PubChem CID91017052
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC2C(=O)CC1(C)C2(C)C
InChIInChI=1S/C15H24O3/c1-13(2,3)12(17)18-11-7-9-10(16)8-15(11,6)14(9,4)5/h9,11H,7-8H2,1-6H3
InChIKeyXAYMDQPGIYALPP-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bornyl acetate, (-)-
CID 93009
Isobornyl propionate
CID 23617864
Isobornyl acetate
CID 637531
Borneol propionate
CID 89306
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448
Isobornyl 2-methylbutyrate
CID 22082179
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 6950273
Bornyl isovalerate
CID 23623651
Isobornyl isobutyrate
CID 174490
Isobornyl isovalerate
CID 76957121
(1S,2R,4S)-(-)-Bornyl acetate
CID 442460

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate?
The IUPAC name of (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate (CID 91017052) is (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate?
The canonical SMILES for (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CC2C(=O)CC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate?
The InChIKey is XAYMDQPGIYALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2,3)12(17)18-11-7-9-10(16)8-15(11,6)14(9,4)5/h9,11H,7-8H2,1-6H3.
What are the key properties of (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate?
(1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 91017052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).