4-(2-methylbutan-2-yl)cyclohexan-1-one

C11H20O — CID 27941

IUPAC4-(2-methylbutan-2-yl)cyclohexan-1-one
SMILESCCC(C)(C)C1CCC(=O)CC1
InChIInChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
InChIKeyDCSKAMGZSIRJAQ-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.18
Rot. Bonds2

About 4-(2-methylbutan-2-yl)cyclohexan-1-one

4-(2-methylbutan-2-yl)cyclohexan-1-one (PubChem CID 27941) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)cyclohexan-1-one
PubChem CID27941
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-(2-methylbutan-2-yl)cyclohexan-1-one
SMILESCCC(C)(C)C1CCC(=O)CC1
InChIInChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
InChIKeyDCSKAMGZSIRJAQ-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)cyclohexan-1-one?
The IUPAC name of 4-(2-methylbutan-2-yl)cyclohexan-1-one (CID 27941) is 4-(2-methylbutan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(2-methylbutan-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-(2-methylbutan-2-yl)cyclohexan-1-one is CCC(C)(C)C1CCC(=O)CC1.
What is the InChIKey of 4-(2-methylbutan-2-yl)cyclohexan-1-one?
The InChIKey is DCSKAMGZSIRJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)cyclohexan-1-one?
4-(2-methylbutan-2-yl)cyclohexan-1-one has a molecular weight of 168.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 27941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).