CID 159549662

C8H12MgO — CID 159549662

IUPAC—
SMILESC#CCC1(O)CCCC1.[Mg]
InChIInChI=1S/C8H12O.Mg/c1-2-5-8(9)6-3-4-7-8;/h1,9H,3-7H2;
InChIKeyMFFPMTZYGJUPBX-UHFFFAOYSA-N
MW148.49 g/mol
LogP0.93
Rot. Bonds1

About CID 159549662

CID 159549662 (PubChem CID 159549662) has the molecular formula C8H12MgO and a molecular weight of 148.49 g/mol.

Molecular Properties

Compound NameCID 159549662
PubChem CID159549662
Molecular FormulaC8H12MgO
Molecular Weight148.49 g/mol
Exact Mass148.07
IUPAC Name—
SMILESC#CCC1(O)CCCC1.[Mg]
InChIInChI=1S/C8H12O.Mg/c1-2-5-8(9)6-3-4-7-8;/h1,9H,3-7H2;
InChIKeyMFFPMTZYGJUPBX-UHFFFAOYSA-N
XLogP0.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159549662?
The IUPAC name of CID 159549662 (CID 159549662) is not available.
What is the SMILES notation for CID 159549662?
The canonical SMILES for CID 159549662 is C#CCC1(O)CCCC1.[Mg].
What is the InChIKey of CID 159549662?
The InChIKey is MFFPMTZYGJUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.Mg/c1-2-5-8(9)6-3-4-7-8;/h1,9H,3-7H2;.
What are the key properties of CID 159549662?
CID 159549662 has a molecular weight of 148.49 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159549662 is sourced from PubChem (CID 159549662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).