(5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate

C17H30O2 — CID 13168775

IUPAC(5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1CC2CC1CC2(C)C
InChIInChI=1S/C17H30O2/c1-5-7-8-12(6-2)16(18)19-15-10-14-9-13(15)11-17(14,3)4/h12-15H,5-11H2,1-4H3
InChIKeyLOXBKJSQFJQANL-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.57
Rot. Bonds6

About (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate

(5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate (PubChem CID 13168775) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate.

Molecular Properties

Compound Name(5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate
PubChem CID13168775
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1CC2CC1CC2(C)C
InChIInChI=1S/C17H30O2/c1-5-7-8-12(6-2)16(18)19-15-10-14-9-13(15)11-17(14,3)4/h12-15H,5-11H2,1-4H3
InChIKeyLOXBKJSQFJQANL-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate?
The IUPAC name of (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate (CID 13168775) is (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate.
What is the SMILES notation for (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate?
The canonical SMILES for (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate is CCCCC(CC)C(=O)OC1CC2CC1CC2(C)C.
What is the InChIKey of (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate?
The InChIKey is LOXBKJSQFJQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-7-8-12(6-2)16(18)19-15-10-14-9-13(15)11-17(14,3)4/h12-15H,5-11H2,1-4H3.
What are the key properties of (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate?
(5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate has a molecular weight of 266.42 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethylhexanoate is sourced from PubChem (CID 13168775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).