bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)

C16H38O6Ti — CID 177418710

IUPACbis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.[CH2-]C(O)CC(C)O.[CH2-]C(O)CC(C)O.[Ti+2]
InChIInChI=1S/2C5H11O2.2C3H8O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*4-7H,1,3H2,2H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyOOCPAPDJZJBTQV-UHFFFAOYSA-N
MW374.34 g/mol
LogP0.68
Rot. Bonds4

About bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)

bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+) (PubChem CID 177418710) has the molecular formula C16H38O6Ti and a molecular weight of 374.34 g/mol. Its IUPAC name is bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+).

Molecular Properties

Compound Namebis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)
PubChem CID177418710
Molecular FormulaC16H38O6Ti
Molecular Weight374.34 g/mol
Exact Mass374.21
IUPAC Namebis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.[CH2-]C(O)CC(C)O.[CH2-]C(O)CC(C)O.[Ti+2]
InChIInChI=1S/2C5H11O2.2C3H8O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*4-7H,1,3H2,2H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyOOCPAPDJZJBTQV-UHFFFAOYSA-N
XLogP0.68
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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copper bis(pentane-2,4-diol)
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CID 58773675
iron(2+);bis(pentane-2,4-diol)
CID 161218003
CID 6395570
CID 6395570
lanthanum;tris(pentane-2,4-diol);dihydrate
CID 5245936
2-methanidylpropane;tris(propan-2-ol);titanium
CID 134890995
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
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methane;(2R)-4-methylpentan-2-ol
CID 159585988

Frequently Asked Questions

What is the IUPAC name of bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)?
The IUPAC name of bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+) (CID 177418710) is bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+).
What is the SMILES notation for bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)?
The canonical SMILES for bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+) is CC(C)O.CC(C)O.[CH2-]C(O)CC(C)O.[CH2-]C(O)CC(C)O.[Ti+2].
What is the InChIKey of bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)?
The InChIKey is OOCPAPDJZJBTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11O2.2C3H8O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*4-7H,1,3H2,2H3;2*3-4H,1-2H3;/q2*-1;;;+2.
What are the key properties of bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+)?
bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+) has a molecular weight of 374.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentane-2,4-diol);bis(propan-2-ol);titanium(2+) is sourced from PubChem (CID 177418710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).