1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone

C9H12O2 — CID 130037088

IUPAC1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone
SMILESCC(=O)C12CC3CC1C2C3O
InChIInChI=1S/C9H12O2/c1-4(10)9-3-5-2-6(9)7(9)8(5)11/h5-8,11H,2-3H2,1H3
InChIKeyHFFAXARMOBXAHK-UHFFFAOYSA-N
MW152.19 g/mol
LogP0.59
Rot. Bonds1

About 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone

1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone (PubChem CID 130037088) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone
PubChem CID130037088
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone
SMILESCC(=O)C12CC3CC1C2C3O
InChIInChI=1S/C9H12O2/c1-4(10)9-3-5-2-6(9)7(9)8(5)11/h5-8,11H,2-3H2,1H3
InChIKeyHFFAXARMOBXAHK-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone?
The IUPAC name of 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone (CID 130037088) is 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone is CC(=O)C12CC3CC1C2C3O.
What is the InChIKey of 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone?
The InChIKey is HFFAXARMOBXAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4(10)9-3-5-2-6(9)7(9)8(5)11/h5-8,11H,2-3H2,1H3.
What are the key properties of 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone?
1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone has a molecular weight of 152.19 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl)ethanone is sourced from PubChem (CID 130037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).