2-acetylcyclohex-2-en-1-one

C8H10O2 — CID 11815417

IUPAC2-acetylcyclohex-2-en-1-one
SMILESCC(=O)C1=CCCCC1=O
InChIInChI=1S/C8H10O2/c1-6(9)7-4-2-3-5-8(7)10/h4H,2-3,5H2,1H3
InChIKeyWPPICOJLYJPLLH-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.25
Rot. Bonds1

About 2-acetylcyclohex-2-en-1-one

2-acetylcyclohex-2-en-1-one (PubChem CID 11815417) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-acetylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetylcyclohex-2-en-1-one
PubChem CID11815417
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2-acetylcyclohex-2-en-1-one
SMILESCC(=O)C1=CCCCC1=O
InChIInChI=1S/C8H10O2/c1-6(9)7-4-2-3-5-8(7)10/h4H,2-3,5H2,1H3
InChIKeyWPPICOJLYJPLLH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetylcyclohex-2-en-1-one?
The IUPAC name of 2-acetylcyclohex-2-en-1-one (CID 11815417) is 2-acetylcyclohex-2-en-1-one.
What is the SMILES notation for 2-acetylcyclohex-2-en-1-one?
The canonical SMILES for 2-acetylcyclohex-2-en-1-one is CC(=O)C1=CCCCC1=O.
What is the InChIKey of 2-acetylcyclohex-2-en-1-one?
The InChIKey is WPPICOJLYJPLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6(9)7-4-2-3-5-8(7)10/h4H,2-3,5H2,1H3.
What are the key properties of 2-acetylcyclohex-2-en-1-one?
2-acetylcyclohex-2-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 2-acetylcyclohex-2-en-1-one is sourced from PubChem (CID 11815417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).