4-acetylcyclohex-3-en-1-one

C8H10O2 — CID 12563050

IUPAC4-acetylcyclohex-3-en-1-one
SMILESCC(=O)C1=CCC(=O)CC1
InChIInChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2H,3-5H2,1H3
InChIKeyCRSHWFDFAKNOQK-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.25
Rot. Bonds1

About 4-acetylcyclohex-3-en-1-one

4-acetylcyclohex-3-en-1-one (PubChem CID 12563050) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-acetylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-acetylcyclohex-3-en-1-one
PubChem CID12563050
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-acetylcyclohex-3-en-1-one
SMILESCC(=O)C1=CCC(=O)CC1
InChIInChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2H,3-5H2,1H3
InChIKeyCRSHWFDFAKNOQK-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetylcyclohex-3-en-1-one?
The IUPAC name of 4-acetylcyclohex-3-en-1-one (CID 12563050) is 4-acetylcyclohex-3-en-1-one.
What is the SMILES notation for 4-acetylcyclohex-3-en-1-one?
The canonical SMILES for 4-acetylcyclohex-3-en-1-one is CC(=O)C1=CCC(=O)CC1.
What is the InChIKey of 4-acetylcyclohex-3-en-1-one?
The InChIKey is CRSHWFDFAKNOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2H,3-5H2,1H3.
What are the key properties of 4-acetylcyclohex-3-en-1-one?
4-acetylcyclohex-3-en-1-one has a molecular weight of 138.17 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylcyclohex-3-en-1-one is sourced from PubChem (CID 12563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).