2-methanidylpentane-2,4-diol;zirconium

C6H13O2Zr- — CID 87932896

IUPAC2-methanidylpentane-2,4-diol;zirconium
SMILES[CH2-]C(C)(O)CC(C)O.[Zr]
InChIInChI=1S/C6H13O2.Zr/c1-5(7)4-6(2,3)8;/h5,7-8H,2,4H2,1,3H3;/q-1;
InChIKeyIUZNWEQOAMZLCI-UHFFFAOYSA-N
MW208.39 g/mol
LogP0.34
Rot. Bonds2

About 2-methanidylpentane-2,4-diol;zirconium

2-methanidylpentane-2,4-diol;zirconium (PubChem CID 87932896) has the molecular formula C6H13O2Zr- and a molecular weight of 208.39 g/mol. Its IUPAC name is 2-methanidylpentane-2,4-diol;zirconium.

Molecular Properties

Compound Name2-methanidylpentane-2,4-diol;zirconium
PubChem CID87932896
Molecular FormulaC6H13O2Zr-
Molecular Weight208.39 g/mol
Exact Mass207.00
IUPAC Name2-methanidylpentane-2,4-diol;zirconium
SMILES[CH2-]C(C)(O)CC(C)O.[Zr]
InChIInChI=1S/C6H13O2.Zr/c1-5(7)4-6(2,3)8;/h5,7-8H,2,4H2,1,3H3;/q-1;
InChIKeyIUZNWEQOAMZLCI-UHFFFAOYSA-N
XLogP0.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexylene Glycol
CID 7870
Isopentyldiol
CID 247470
2-Methyl-(R)-2,4-pentanediol
CID 5288845
(4S)-2-Methyl-2,4-pentanediol
CID 5288834
2-Methyl-1,3-pentanediol
CID 61099
4-Methoxy-4-methyl-2-pentanol
CID 78955
4-Methylpentane-1,3-diol
CID 12896295
2-Methyl-2,3-pentanediol
CID 522693
(2R,3R)-2-Methyl-1,3-pentanediol
CID 10986199
(3R)-4-methylpentane-1,3-diol
CID 12896297
Rac-(1s,3r)-1-methylcyclobutane-1,3-diol
CID 68944676
2-Methyl-1,3-pentanediol, (2S,3R)-
CID 12538465

Frequently Asked Questions

What is the IUPAC name of 2-methanidylpentane-2,4-diol;zirconium?
The IUPAC name of 2-methanidylpentane-2,4-diol;zirconium (CID 87932896) is 2-methanidylpentane-2,4-diol;zirconium.
What is the SMILES notation for 2-methanidylpentane-2,4-diol;zirconium?
The canonical SMILES for 2-methanidylpentane-2,4-diol;zirconium is [CH2-]C(C)(O)CC(C)O.[Zr].
What is the InChIKey of 2-methanidylpentane-2,4-diol;zirconium?
The InChIKey is IUZNWEQOAMZLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O2.Zr/c1-5(7)4-6(2,3)8;/h5,7-8H,2,4H2,1,3H3;/q-1;.
What are the key properties of 2-methanidylpentane-2,4-diol;zirconium?
2-methanidylpentane-2,4-diol;zirconium has a molecular weight of 208.39 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidylpentane-2,4-diol;zirconium is sourced from PubChem (CID 87932896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).