CID 172853270

C21H40MgO4 — CID 172853270

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)O.[Mg]
InChIInChI=1S/C21H40O4.Mg/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19,22H,3-18H2,1-2H3;
InChIKeyYIWYSYUWGIAUKC-UHFFFAOYSA-N
MW380.85 g/mol
LogP5.32
Rot. Bonds17

About CID 172853270

CID 172853270 (PubChem CID 172853270) has the molecular formula C21H40MgO4 and a molecular weight of 380.85 g/mol.

Molecular Properties

Compound NameCID 172853270
PubChem CID172853270
Molecular FormulaC21H40MgO4
Molecular Weight380.85 g/mol
Exact Mass380.28
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)O.[Mg]
InChIInChI=1S/C21H40O4.Mg/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19,22H,3-18H2,1-2H3;
InChIKeyYIWYSYUWGIAUKC-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2,3-dihydroxypropanoyl icosanoate
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Frequently Asked Questions

What is the IUPAC name of CID 172853270?
The IUPAC name of CID 172853270 (CID 172853270) is not available.
What is the SMILES notation for CID 172853270?
The canonical SMILES for CID 172853270 is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)O.[Mg].
What is the InChIKey of CID 172853270?
The InChIKey is YIWYSYUWGIAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.Mg/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19,22H,3-18H2,1-2H3;.
What are the key properties of CID 172853270?
CID 172853270 has a molecular weight of 380.85 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172853270 is sourced from PubChem (CID 172853270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).