CID 87086123

C6H12MgO2 — CID 87086123

IUPAC—
SMILESCCCCCC(=O)O.[Mg]
InChIInChI=1S/C6H12O2.Mg/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);
InChIKeyPJWHQKIKAWRJNW-UHFFFAOYSA-N
MW140.47 g/mol
LogP1.27
Rot. Bonds4

About CID 87086123

CID 87086123 (PubChem CID 87086123) has the molecular formula C6H12MgO2 and a molecular weight of 140.47 g/mol.

Molecular Properties

Compound NameCID 87086123
PubChem CID87086123
Molecular FormulaC6H12MgO2
Molecular Weight140.47 g/mol
Exact Mass140.07
IUPAC Name—
SMILESCCCCCC(=O)O.[Mg]
InChIInChI=1S/C6H12O2.Mg/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);
InChIKeyPJWHQKIKAWRJNW-UHFFFAOYSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.47
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 87086172
CID 87086172
CID 131879320
CID 131879320
CID 87085916
CID 87085916
CID 87384567
CID 87384567
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
butane;hexanoic acid
CID 87467677
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of CID 87086123?
The IUPAC name of CID 87086123 (CID 87086123) is not available.
What is the SMILES notation for CID 87086123?
The canonical SMILES for CID 87086123 is CCCCCC(=O)O.[Mg].
What is the InChIKey of CID 87086123?
The InChIKey is PJWHQKIKAWRJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.Mg/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);.
What are the key properties of CID 87086123?
CID 87086123 has a molecular weight of 140.47 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87086123 is sourced from PubChem (CID 87086123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).