4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one

C13H18O2 — CID 72814853

IUPAC4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCC(C)(O)C1=CC2C3CCC(C3)C2C1=O
InChIInChI=1S/C13H18O2/c1-13(2,15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11,15H,3-5H2,1-2H3
InChIKeyDGRBRUFGQKKKHM-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.93
Rot. Bonds1

About 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one

4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 72814853) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID72814853
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCC(C)(O)C1=CC2C3CCC(C3)C2C1=O
InChIInChI=1S/C13H18O2/c1-13(2,15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11,15H,3-5H2,1-2H3
InChIKeyDGRBRUFGQKKKHM-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one (CID 72814853) is 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one is CC(C)(O)C1=CC2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is DGRBRUFGQKKKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11,15H,3-5H2,1-2H3.
What are the key properties of 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 72814853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).