CID 131879320

C44H88MgO4 — CID 131879320

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.[Mg]
InChIInChI=1S/2C22H44O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);
InChIKeyTWONNIGPXKLMEY-UHFFFAOYSA-N
MW705.49 g/mol
LogP15.40
Rot. Bonds40

About CID 131879320

CID 131879320 (PubChem CID 131879320) has the molecular formula C44H88MgO4 and a molecular weight of 705.49 g/mol.

Molecular Properties

Compound NameCID 131879320
PubChem CID131879320
Molecular FormulaC44H88MgO4
Molecular Weight705.49 g/mol
Exact Mass704.65
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.[Mg]
InChIInChI=1S/2C22H44O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);
InChIKeyTWONNIGPXKLMEY-UHFFFAOYSA-N
XLogP15.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.49
LogP ≤ 515.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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henicosane;tetracontanoic acid
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decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
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Frequently Asked Questions

What is the IUPAC name of CID 131879320?
The IUPAC name of CID 131879320 (CID 131879320) is not available.
What is the SMILES notation for CID 131879320?
The canonical SMILES for CID 131879320 is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.[Mg].
What is the InChIKey of CID 131879320?
The InChIKey is TWONNIGPXKLMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H44O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);.
What are the key properties of CID 131879320?
CID 131879320 has a molecular weight of 705.49 g/mol, XLogP of 15.40, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131879320 is sourced from PubChem (CID 131879320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).