2-acetylcyclohexen-1-olate

C8H11O2- — CID 20609456

IUPAC2-acetylcyclohexen-1-olate
SMILESCC(=O)C1=C([O-])CCCC1
InChIInChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h10H,2-5H2,1H3/p-1
InChIKeyCSYFWIXHSRSTTG-UHFFFAOYSA-M
MW139.17 g/mol
LogP0.76
Rot. Bonds1

About 2-acetylcyclohexen-1-olate

2-acetylcyclohexen-1-olate (PubChem CID 20609456) has the molecular formula C8H11O2- and a molecular weight of 139.17 g/mol. Its IUPAC name is 2-acetylcyclohexen-1-olate.

Molecular Properties

Compound Name2-acetylcyclohexen-1-olate
PubChem CID20609456
Molecular FormulaC8H11O2-
Molecular Weight139.17 g/mol
Exact Mass139.08
IUPAC Name2-acetylcyclohexen-1-olate
SMILESCC(=O)C1=C([O-])CCCC1
InChIInChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h10H,2-5H2,1H3/p-1
InChIKeyCSYFWIXHSRSTTG-UHFFFAOYSA-M
XLogP0.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetylcyclohexen-1-olate?
The IUPAC name of 2-acetylcyclohexen-1-olate (CID 20609456) is 2-acetylcyclohexen-1-olate.
What is the SMILES notation for 2-acetylcyclohexen-1-olate?
The canonical SMILES for 2-acetylcyclohexen-1-olate is CC(=O)C1=C([O-])CCCC1.
What is the InChIKey of 2-acetylcyclohexen-1-olate?
The InChIKey is CSYFWIXHSRSTTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h10H,2-5H2,1H3/p-1.
What are the key properties of 2-acetylcyclohexen-1-olate?
2-acetylcyclohexen-1-olate has a molecular weight of 139.17 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylcyclohexen-1-olate is sourced from PubChem (CID 20609456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).