2,6,6-trimethylcycloheptan-1-one

C10H18O — CID 14565970

IUPAC2,6,6-trimethylcycloheptan-1-one
SMILESCC1CCCC(C)(C)CC1=O
InChIInChI=1S/C10H18O/c1-8-5-4-6-10(2,3)7-9(8)11/h8H,4-7H2,1-3H3
InChIKeyZACLMVYBDSHRDN-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.79
Rot. Bonds

About 2,6,6-trimethylcycloheptan-1-one

2,6,6-trimethylcycloheptan-1-one (PubChem CID 14565970) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,6,6-trimethylcycloheptan-1-one.

Molecular Properties

Compound Name2,6,6-trimethylcycloheptan-1-one
PubChem CID14565970
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,6,6-trimethylcycloheptan-1-one
SMILESCC1CCCC(C)(C)CC1=O
InChIInChI=1S/C10H18O/c1-8-5-4-6-10(2,3)7-9(8)11/h8H,4-7H2,1-3H3
InChIKeyZACLMVYBDSHRDN-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylcycloheptan-1-one?
The IUPAC name of 2,6,6-trimethylcycloheptan-1-one (CID 14565970) is 2,6,6-trimethylcycloheptan-1-one.
What is the SMILES notation for 2,6,6-trimethylcycloheptan-1-one?
The canonical SMILES for 2,6,6-trimethylcycloheptan-1-one is CC1CCCC(C)(C)CC1=O.
What is the InChIKey of 2,6,6-trimethylcycloheptan-1-one?
The InChIKey is ZACLMVYBDSHRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)7-9(8)11/h8H,4-7H2,1-3H3.
What are the key properties of 2,6,6-trimethylcycloheptan-1-one?
2,6,6-trimethylcycloheptan-1-one has a molecular weight of 154.25 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylcycloheptan-1-one is sourced from PubChem (CID 14565970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).