3,3-dimethylcycloheptan-1-one

C9H16O — CID 12702041

IUPAC3,3-dimethylcycloheptan-1-one
SMILESCC1(C)CCCCC(=O)C1
InChIInChI=1S/C9H16O/c1-9(2)6-4-3-5-8(10)7-9/h3-7H2,1-2H3
InChIKeyRQSOYFCJVXBPSR-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds

About 3,3-dimethylcycloheptan-1-one

3,3-dimethylcycloheptan-1-one (PubChem CID 12702041) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,3-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name3,3-dimethylcycloheptan-1-one
PubChem CID12702041
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,3-dimethylcycloheptan-1-one
SMILESCC1(C)CCCCC(=O)C1
InChIInChI=1S/C9H16O/c1-9(2)6-4-3-5-8(10)7-9/h3-7H2,1-2H3
InChIKeyRQSOYFCJVXBPSR-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylcycloheptan-1-one?
The IUPAC name of 3,3-dimethylcycloheptan-1-one (CID 12702041) is 3,3-dimethylcycloheptan-1-one.
What is the SMILES notation for 3,3-dimethylcycloheptan-1-one?
The canonical SMILES for 3,3-dimethylcycloheptan-1-one is CC1(C)CCCCC(=O)C1.
What is the InChIKey of 3,3-dimethylcycloheptan-1-one?
The InChIKey is RQSOYFCJVXBPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-9(2)6-4-3-5-8(10)7-9/h3-7H2,1-2H3.
What are the key properties of 3,3-dimethylcycloheptan-1-one?
3,3-dimethylcycloheptan-1-one has a molecular weight of 140.23 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylcycloheptan-1-one is sourced from PubChem (CID 12702041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).