3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one

C19H26O2 — CID 58451645

IUPAC3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)C1CCC2CC1C2(C)C
InChIInChI=1S/C19H26O2/c1-12(17(20)13-7-5-4-6-8-13)18(21)15-10-9-14-11-16(15)19(14,2)3/h4-8,12,14-16,18,21H,9-11H2,1-3H3
InChIKeyBLHYNNNWMPIQGL-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.94
Rot. Bonds4

About 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one

3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one (PubChem CID 58451645) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
PubChem CID58451645
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)C1CCC2CC1C2(C)C
InChIInChI=1S/C19H26O2/c1-12(17(20)13-7-5-4-6-8-13)18(21)15-10-9-14-11-16(15)19(14,2)3/h4-8,12,14-16,18,21H,9-11H2,1-3H3
InChIKeyBLHYNNNWMPIQGL-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one (CID 58451645) is 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)C(O)C1CCC2CC1C2(C)C.
What is the InChIKey of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one?
The InChIKey is BLHYNNNWMPIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-12(17(20)13-7-5-4-6-8-13)18(21)15-10-9-14-11-16(15)19(14,2)3/h4-8,12,14-16,18,21H,9-11H2,1-3H3.
What are the key properties of 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one?
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 58451645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).