1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone

C11H16O — CID 154497426

IUPAC1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone
SMILESCC(=O)[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C
InChIInChI=1S/C11H16O/c1-6(12)10(2)7-4-8-9(5-7)11(8,10)3/h7-9H,4-5H2,1-3H3/t7?,8-,9+,10-,11?/m0/s1
InChIKeyOTAKYGLQNSNZRX-OIYZBFHHSA-N
MW164.25 g/mol
LogP2.26
Rot. Bonds1

About 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone

1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone (PubChem CID 154497426) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone
PubChem CID154497426
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone
SMILESCC(=O)[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C
InChIInChI=1S/C11H16O/c1-6(12)10(2)7-4-8-9(5-7)11(8,10)3/h7-9H,4-5H2,1-3H3/t7?,8-,9+,10-,11?/m0/s1
InChIKeyOTAKYGLQNSNZRX-OIYZBFHHSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone?
The IUPAC name of 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone (CID 154497426) is 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone is CC(=O)[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C.
What is the InChIKey of 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone?
The InChIKey is OTAKYGLQNSNZRX-OIYZBFHHSA-N. The full InChI is InChI=1S/C11H16O/c1-6(12)10(2)7-4-8-9(5-7)11(8,10)3/h7-9H,4-5H2,1-3H3/t7?,8-,9+,10-,11?/m0/s1.
What are the key properties of 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone?
1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone has a molecular weight of 164.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone is sourced from PubChem (CID 154497426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).