3-butylcycloheptan-1-one

C11H20O — CID 573882

IUPAC3-butylcycloheptan-1-one
SMILESCCCCC1CCCCC(=O)C1
InChIInChI=1S/C11H20O/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10H,2-9H2,1H3
InChIKeyGFPSZYZCCVSIOE-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.33
Rot. Bonds3

About 3-butylcycloheptan-1-one

3-butylcycloheptan-1-one (PubChem CID 573882) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-butylcycloheptan-1-one.

Molecular Properties

Compound Name3-butylcycloheptan-1-one
PubChem CID573882
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-butylcycloheptan-1-one
SMILESCCCCC1CCCCC(=O)C1
InChIInChI=1S/C11H20O/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10H,2-9H2,1H3
InChIKeyGFPSZYZCCVSIOE-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butylcycloheptan-1-one?
The IUPAC name of 3-butylcycloheptan-1-one (CID 573882) is 3-butylcycloheptan-1-one.
What is the SMILES notation for 3-butylcycloheptan-1-one?
The canonical SMILES for 3-butylcycloheptan-1-one is CCCCC1CCCCC(=O)C1.
What is the InChIKey of 3-butylcycloheptan-1-one?
The InChIKey is GFPSZYZCCVSIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10H,2-9H2,1H3.
What are the key properties of 3-butylcycloheptan-1-one?
3-butylcycloheptan-1-one has a molecular weight of 168.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylcycloheptan-1-one is sourced from PubChem (CID 573882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).