1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate

C10H18O2 — CID 67910133

IUPAC1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate
SMILESCC12CCC(CC1=O)C2(C)C.O
InChIInChI=1S/C10H16O.H2O/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h7H,4-6H2,1-3H3;1H2
InChIKeyNQFOLJSLIHTFFR-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.58
Rot. Bonds

About 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate (PubChem CID 67910133) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate.

Molecular Properties

Compound Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate
PubChem CID67910133
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate
SMILESCC12CCC(CC1=O)C2(C)C.O
InChIInChI=1S/C10H16O.H2O/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h7H,4-6H2,1-3H3;1H2
InChIKeyNQFOLJSLIHTFFR-UHFFFAOYSA-N
XLogP1.58
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate?
The IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate (CID 67910133) is 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate.
What is the SMILES notation for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate?
The canonical SMILES for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate is CC12CCC(CC1=O)C2(C)C.O.
What is the InChIKey of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate?
The InChIKey is NQFOLJSLIHTFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.H2O/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h7H,4-6H2,1-3H3;1H2.
What are the key properties of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate?
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate has a molecular weight of 170.25 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;hydrate is sourced from PubChem (CID 67910133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).