4-acetylcyclohexan-1-one

C8H12O2 — CID 536391

IUPAC4-acetylcyclohexan-1-one
SMILESCC(=O)C1CCC(=O)CC1
InChIInChI=1S/C8H12O2/c1-6(9)7-2-4-8(10)5-3-7/h7H,2-5H2,1H3
InChIKeyLGJYVZNKQBEZGD-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.33
Rot. Bonds1

About 4-acetylcyclohexan-1-one

4-acetylcyclohexan-1-one (PubChem CID 536391) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-acetylcyclohexan-1-one.

Molecular Properties

Compound Name4-acetylcyclohexan-1-one
PubChem CID536391
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-acetylcyclohexan-1-one
SMILESCC(=O)C1CCC(=O)CC1
InChIInChI=1S/C8H12O2/c1-6(9)7-2-4-8(10)5-3-7/h7H,2-5H2,1H3
InChIKeyLGJYVZNKQBEZGD-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetylcyclohexan-1-one?
The IUPAC name of 4-acetylcyclohexan-1-one (CID 536391) is 4-acetylcyclohexan-1-one.
What is the SMILES notation for 4-acetylcyclohexan-1-one?
The canonical SMILES for 4-acetylcyclohexan-1-one is CC(=O)C1CCC(=O)CC1.
What is the InChIKey of 4-acetylcyclohexan-1-one?
The InChIKey is LGJYVZNKQBEZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(9)7-2-4-8(10)5-3-7/h7H,2-5H2,1H3.
What are the key properties of 4-acetylcyclohexan-1-one?
4-acetylcyclohexan-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylcyclohexan-1-one is sourced from PubChem (CID 536391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).