magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide

C18H27BrMgO2 — CID 158000769

IUPACmagnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide
SMILESCC#CC1(O)CCCCC1.O=C1CCCCC1.[Br-].[C-]#CC.[Mg+2]
InChIInChI=1S/C9H14O.C6H10O.C3H3.BrH.Mg/c1-2-6-9(10)7-4-3-5-8-9;7-6-4-2-1-3-5-6;1-3-2;;/h10H,3-5,7-8H2,1H3;1-5H2;1H3;1H;/q;;-1;;+2/p-1
InChIKeyXBRNCJXCSAFAJR-UHFFFAOYSA-M
MW379.62 g/mol
LogP0.44
Rot. Bonds

About magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide

magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide (PubChem CID 158000769) has the molecular formula C18H27BrMgO2 and a molecular weight of 379.62 g/mol. Its IUPAC name is magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide.

Molecular Properties

Compound Namemagnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide
PubChem CID158000769
Molecular FormulaC18H27BrMgO2
Molecular Weight379.62 g/mol
Exact Mass378.10
IUPAC Namemagnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide
SMILESCC#CC1(O)CCCCC1.O=C1CCCCC1.[Br-].[C-]#CC.[Mg+2]
InChIInChI=1S/C9H14O.C6H10O.C3H3.BrH.Mg/c1-2-6-9(10)7-4-3-5-8-9;7-6-4-2-1-3-5-6;1-3-2;;/h10H,3-5,7-8H2,1H3;1-5H2;1H3;1H;/q;;-1;;+2/p-1
InChIKeyXBRNCJXCSAFAJR-UHFFFAOYSA-M
XLogP0.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.62
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide?
The IUPAC name of magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide (CID 158000769) is magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide.
What is the SMILES notation for magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide?
The canonical SMILES for magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide is CC#CC1(O)CCCCC1.O=C1CCCCC1.[Br-].[C-]#CC.[Mg+2].
What is the InChIKey of magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide?
The InChIKey is XBRNCJXCSAFAJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O.C6H10O.C3H3.BrH.Mg/c1-2-6-9(10)7-4-3-5-8-9;7-6-4-2-1-3-5-6;1-3-2;;/h10H,3-5,7-8H2,1H3;1-5H2;1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide?
magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide has a molecular weight of 379.62 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide is sourced from PubChem (CID 158000769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).