(1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

C12H22O — CID 14109085

IUPAC(1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,12+/m1/s1
InChIKeyFTRQTUIGTQZQBL-SCVCMEIPSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds2

About (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

(1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 14109085) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID14109085
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,12+/m1/s1
InChIKeyFTRQTUIGTQZQBL-SCVCMEIPSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 14109085) is (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane is CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is FTRQTUIGTQZQBL-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,12+/m1/s1.
What are the key properties of (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 182.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 14109085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).