1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C10H16O2 — CID 572679

IUPAC1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CO)C(=O)C2
InChIInChI=1S/C10H16O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7,11H,3-6H2,1-2H3
InChIKeySJTUMRJEPINXFC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds1

About 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 572679) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID572679
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CO)C(=O)C2
InChIInChI=1S/C10H16O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7,11H,3-6H2,1-2H3
InChIKeySJTUMRJEPINXFC-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 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 572679) is 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CO)C(=O)C2.
What is the InChIKey of 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SJTUMRJEPINXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7,11H,3-6H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-(hydroxymethyl)-7,7-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 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).