hexane;methanol;zirconium

C9H25O3Zr- — CID 141397985

IUPAChexane;methanol;zirconium
SMILESCO.CO.CO.[CH2-]CCCCC.[Zr]
InChIInChI=1S/C6H13.3CH4O.Zr/c1-3-5-6-4-2;3*1-2;/h1,3-6H2,2H3;3*2H,1H3;/q-1;;;;
InChIKeyGWODXKYQULMUGS-UHFFFAOYSA-N
MW272.52 g/mol
LogP1.22
Rot. Bonds3

About hexane;methanol;zirconium

hexane;methanol;zirconium (PubChem CID 141397985) has the molecular formula C9H25O3Zr- and a molecular weight of 272.52 g/mol. Its IUPAC name is hexane;methanol;zirconium.

Molecular Properties

Compound Namehexane;methanol;zirconium
PubChem CID141397985
Molecular FormulaC9H25O3Zr-
Molecular Weight272.52 g/mol
Exact Mass271.09
IUPAC Namehexane;methanol;zirconium
SMILESCO.CO.CO.[CH2-]CCCCC.[Zr]
InChIInChI=1S/C6H13.3CH4O.Zr/c1-3-5-6-4-2;3*1-2;/h1,3-6H2,2H3;3*2H,1H3;/q-1;;;;
InChIKeyGWODXKYQULMUGS-UHFFFAOYSA-N
XLogP1.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexane;methanol;zirconium?
The IUPAC name of hexane;methanol;zirconium (CID 141397985) is hexane;methanol;zirconium.
What is the SMILES notation for hexane;methanol;zirconium?
The canonical SMILES for hexane;methanol;zirconium is CO.CO.CO.[CH2-]CCCCC.[Zr].
What is the InChIKey of hexane;methanol;zirconium?
The InChIKey is GWODXKYQULMUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13.3CH4O.Zr/c1-3-5-6-4-2;3*1-2;/h1,3-6H2,2H3;3*2H,1H3;/q-1;;;;.
What are the key properties of hexane;methanol;zirconium?
hexane;methanol;zirconium has a molecular weight of 272.52 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methanol;zirconium is sourced from PubChem (CID 141397985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).