1-(1-pentan-3-ylcyclohexyl)ethanone

C13H24O — CID 67989831

IUPAC1-(1-pentan-3-ylcyclohexyl)ethanone
SMILESCCC(CC)C1(C(C)=O)CCCCC1
InChIInChI=1S/C13H24O/c1-4-12(5-2)13(11(3)14)9-7-6-8-10-13/h12H,4-10H2,1-3H3
InChIKeyXAPOZPVICMEYNM-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.96
Rot. Bonds4

About 1-(1-pentan-3-ylcyclohexyl)ethanone

1-(1-pentan-3-ylcyclohexyl)ethanone (PubChem CID 67989831) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 1-(1-pentan-3-ylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(1-pentan-3-ylcyclohexyl)ethanone
PubChem CID67989831
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name1-(1-pentan-3-ylcyclohexyl)ethanone
SMILESCCC(CC)C1(C(C)=O)CCCCC1
InChIInChI=1S/C13H24O/c1-4-12(5-2)13(11(3)14)9-7-6-8-10-13/h12H,4-10H2,1-3H3
InChIKeyXAPOZPVICMEYNM-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pentan-3-ylcyclohexyl)ethanone?
The IUPAC name of 1-(1-pentan-3-ylcyclohexyl)ethanone (CID 67989831) is 1-(1-pentan-3-ylcyclohexyl)ethanone.
What is the SMILES notation for 1-(1-pentan-3-ylcyclohexyl)ethanone?
The canonical SMILES for 1-(1-pentan-3-ylcyclohexyl)ethanone is CCC(CC)C1(C(C)=O)CCCCC1.
What is the InChIKey of 1-(1-pentan-3-ylcyclohexyl)ethanone?
The InChIKey is XAPOZPVICMEYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-4-12(5-2)13(11(3)14)9-7-6-8-10-13/h12H,4-10H2,1-3H3.
What are the key properties of 1-(1-pentan-3-ylcyclohexyl)ethanone?
1-(1-pentan-3-ylcyclohexyl)ethanone has a molecular weight of 196.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-3-ylcyclohexyl)ethanone is sourced from PubChem (CID 67989831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).