4,4-dimethylcycloheptan-1-one

C9H16O — CID 14667943

IUPAC4,4-dimethylcycloheptan-1-one
SMILESCC1(C)CCCC(=O)CC1
InChIInChI=1S/C9H16O/c1-9(2)6-3-4-8(10)5-7-9/h3-7H2,1-2H3
InChIKeyBYMMLKKZWRAKQV-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds

About 4,4-dimethylcycloheptan-1-one

4,4-dimethylcycloheptan-1-one (PubChem CID 14667943) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4,4-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name4,4-dimethylcycloheptan-1-one
PubChem CID14667943
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4,4-dimethylcycloheptan-1-one
SMILESCC1(C)CCCC(=O)CC1
InChIInChI=1S/C9H16O/c1-9(2)6-3-4-8(10)5-7-9/h3-7H2,1-2H3
InChIKeyBYMMLKKZWRAKQV-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 4,4-dimethylcycloheptan-1-one?
The IUPAC name of 4,4-dimethylcycloheptan-1-one (CID 14667943) is 4,4-dimethylcycloheptan-1-one.
What is the SMILES notation for 4,4-dimethylcycloheptan-1-one?
The canonical SMILES for 4,4-dimethylcycloheptan-1-one is CC1(C)CCCC(=O)CC1.
What is the InChIKey of 4,4-dimethylcycloheptan-1-one?
The InChIKey is BYMMLKKZWRAKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-9(2)6-3-4-8(10)5-7-9/h3-7H2,1-2H3.
What are the key properties of 4,4-dimethylcycloheptan-1-one?
4,4-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 4,4-dimethylcycloheptan-1-one is sourced from PubChem (CID 14667943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).