(1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one

C9H12O — CID 40557881

IUPAC(1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one
SMILESCC[C@@]12C[C@H]3C[C@@H]1[C@@H]2C3=O
InChIInChI=1S/C9H12O/c1-2-9-4-5-3-6(9)7(9)8(5)10/h5-7H,2-4H2,1H3/t5-,6-,7-,9-/m1/s1
InChIKeyMNJJRQCQJWAHEI-JXOAFFINSA-N
MW136.19 g/mol
LogP1.62
Rot. Bonds1

About (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one

(1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one (PubChem CID 40557881) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one.

Molecular Properties

Compound Name(1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one
PubChem CID40557881
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one
SMILESCC[C@@]12C[C@H]3C[C@@H]1[C@@H]2C3=O
InChIInChI=1S/C9H12O/c1-2-9-4-5-3-6(9)7(9)8(5)10/h5-7H,2-4H2,1H3/t5-,6-,7-,9-/m1/s1
InChIKeyMNJJRQCQJWAHEI-JXOAFFINSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one?
The IUPAC name of (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one (CID 40557881) is (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one.
What is the SMILES notation for (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one?
The canonical SMILES for (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one is CC[C@@]12C[C@H]3C[C@@H]1[C@@H]2C3=O.
What is the InChIKey of (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one?
The InChIKey is MNJJRQCQJWAHEI-JXOAFFINSA-N. The full InChI is InChI=1S/C9H12O/c1-2-9-4-5-3-6(9)7(9)8(5)10/h5-7H,2-4H2,1H3/t5-,6-,7-,9-/m1/s1.
What are the key properties of (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one?
(1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one has a molecular weight of 136.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R)-1-ethyltricyclo[2.2.1.02,6]heptan-3-one is sourced from PubChem (CID 40557881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).