(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate

C13H22O2 — CID 70809815

IUPAC(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2CCC1C2(C)C
InChIInChI=1S/C13H22O2/c1-8(2)12(14)15-11-7-9-5-6-10(11)13(9,3)4/h8-11H,5-7H2,1-4H3
InChIKeyDETIUJFRMROGKX-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.01
Rot. Bonds2

About (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate

(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate (PubChem CID 70809815) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate.

Molecular Properties

Compound Name(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
PubChem CID70809815
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2CCC1C2(C)C
InChIInChI=1S/C13H22O2/c1-8(2)12(14)15-11-7-9-5-6-10(11)13(9,3)4/h8-11H,5-7H2,1-4H3
InChIKeyDETIUJFRMROGKX-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate?
The IUPAC name of (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate (CID 70809815) is (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate.
What is the SMILES notation for (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate?
The canonical SMILES for (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate is CC(C)C(=O)OC1CC2CCC1C2(C)C.
What is the InChIKey of (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate?
The InChIKey is DETIUJFRMROGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)12(14)15-11-7-9-5-6-10(11)13(9,3)4/h8-11H,5-7H2,1-4H3.
What are the key properties of (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate?
(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate has a molecular weight of 210.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate is sourced from PubChem (CID 70809815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).