4-cyclohexylbutan-2-one

C10H18O — CID 536973

IUPAC4-cyclohexylbutan-2-one
SMILESCC(=O)CCC1CCCCC1
InChIInChI=1S/C10H18O/c1-9(11)7-8-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyIRQGFFDNBUXBLR-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.94
Rot. Bonds3

About 4-cyclohexylbutan-2-one

4-cyclohexylbutan-2-one (PubChem CID 536973) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 4-cyclohexylbutan-2-one.

Molecular Properties

Compound Name4-cyclohexylbutan-2-one
PubChem CID536973
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name4-cyclohexylbutan-2-one
SMILESCC(=O)CCC1CCCCC1
InChIInChI=1S/C10H18O/c1-9(11)7-8-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyIRQGFFDNBUXBLR-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutan-2-one?
The IUPAC name of 4-cyclohexylbutan-2-one (CID 536973) is 4-cyclohexylbutan-2-one.
What is the SMILES notation for 4-cyclohexylbutan-2-one?
The canonical SMILES for 4-cyclohexylbutan-2-one is CC(=O)CCC1CCCCC1.
What is the InChIKey of 4-cyclohexylbutan-2-one?
The InChIKey is IRQGFFDNBUXBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-9(11)7-8-10-5-3-2-4-6-10/h10H,2-8H2,1H3.
What are the key properties of 4-cyclohexylbutan-2-one?
4-cyclohexylbutan-2-one has a molecular weight of 154.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutan-2-one is sourced from PubChem (CID 536973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).