3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one

C10H16O2 — CID 14080459

IUPAC3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C1)C(C)(CO)C2=O
InChIInChI=1S/C10H16O2/c1-9-4-3-7(5-9)10(2,6-11)8(9)12/h7,11H,3-6H2,1-2H3
InChIKeyHUCDGRHTEUBMQF-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds1

About 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one

3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 14080459) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID14080459
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C1)C(C)(CO)C2=O
InChIInChI=1S/C10H16O2/c1-9-4-3-7(5-9)10(2,6-11)8(9)12/h7,11H,3-6H2,1-2H3
InChIKeyHUCDGRHTEUBMQF-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one (CID 14080459) is 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C1)C(C)(CO)C2=O.
What is the InChIKey of 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HUCDGRHTEUBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-4-3-7(5-9)10(2,6-11)8(9)12/h7,11H,3-6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one?
3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,3-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 14080459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).