1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)

C8H12FeO2 — CID 162006105

IUPAC1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)
SMILESC#CC1(O)CCCCC1.[Fe+2].[O-2]
InChIInChI=1S/C8H12O.Fe.O/c1-2-8(9)6-4-3-5-7-8;;/h1,9H,3-7H2;;/q;+2;-2
InChIKeyYSVXKGXXQIAHTO-UHFFFAOYSA-N
MW196.03 g/mol
LogP1.19
Rot. Bonds

About 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)

1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-) (PubChem CID 162006105) has the molecular formula C8H12FeO2 and a molecular weight of 196.03 g/mol. Its IUPAC name is 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-).

Molecular Properties

Compound Name1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)
PubChem CID162006105
Molecular FormulaC8H12FeO2
Molecular Weight196.03 g/mol
Exact Mass196.02
IUPAC Name1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)
SMILESC#CC1(O)CCCCC1.[Fe+2].[O-2]
InChIInChI=1S/C8H12O.Fe.O/c1-2-8(9)6-4-3-5-7-8;;/h1,9H,3-7H2;;/q;+2;-2
InChIKeyYSVXKGXXQIAHTO-UHFFFAOYSA-N
XLogP1.19
TPSA48.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.03
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)?
The IUPAC name of 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-) (CID 162006105) is 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-).
What is the SMILES notation for 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)?
The canonical SMILES for 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-) is C#CC1(O)CCCCC1.[Fe+2].[O-2].
What is the InChIKey of 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)?
The InChIKey is YSVXKGXXQIAHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.Fe.O/c1-2-8(9)6-4-3-5-7-8;;/h1,9H,3-7H2;;/q;+2;-2.
What are the key properties of 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)?
1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-) has a molecular weight of 196.03 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylcyclohexan-1-ol;iron(2+);oxygen(2-) is sourced from PubChem (CID 162006105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).