7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one

C12H16O3 — CID 538826

IUPAC7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one
SMILESCC(=O)CC1(C)C(=O)C2C3C(O)CC1C23
InChIInChI=1S/C12H16O3/c1-5(13)4-12(2)6-3-7(14)9-8(6)10(9)11(12)15/h6-10,14H,3-4H2,1-2H3
InChIKeyASFIWJZVXIDWCN-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.80
Rot. Bonds2

About 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one

7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one (PubChem CID 538826) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one.

Molecular Properties

Compound Name7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one
PubChem CID538826
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one
SMILESCC(=O)CC1(C)C(=O)C2C3C(O)CC1C23
InChIInChI=1S/C12H16O3/c1-5(13)4-12(2)6-3-7(14)9-8(6)10(9)11(12)15/h6-10,14H,3-4H2,1-2H3
InChIKeyASFIWJZVXIDWCN-UHFFFAOYSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one?
The IUPAC name of 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one (CID 538826) is 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one.
What is the SMILES notation for 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one?
The canonical SMILES for 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one is CC(=O)CC1(C)C(=O)C2C3C(O)CC1C23.
What is the InChIKey of 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one?
The InChIKey is ASFIWJZVXIDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5(13)4-12(2)6-3-7(14)9-8(6)10(9)11(12)15/h6-10,14H,3-4H2,1-2H3.
What are the key properties of 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one?
7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one has a molecular weight of 208.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-4-(2-oxopropyl)tricyclo[3.3.0.02,8]octan-3-one is sourced from PubChem (CID 538826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).