CID 6395570

C5H14O3Tl2 — CID 6395570

IUPAC—
SMILESCC(O)CC(C)O.O.[Tl].[Tl]
InChIInChI=1S/C5H12O2.H2O.2Tl/c1-4(6)3-5(2)7;;;/h4-7H,3H2,1-2H3;1H2;;
InChIKeyLOWGSAKRNIVBNR-UHFFFAOYSA-N
MW530.93 g/mol
LogP-1.45
Rot. Bonds2

About CID 6395570

CID 6395570 (PubChem CID 6395570) has the molecular formula C5H14O3Tl2 and a molecular weight of 530.93 g/mol.

Molecular Properties

Compound NameCID 6395570
PubChem CID6395570
Molecular FormulaC5H14O3Tl2
Molecular Weight530.93 g/mol
Exact Mass532.04
IUPAC Name—
SMILESCC(O)CC(C)O.O.[Tl].[Tl]
InChIInChI=1S/C5H12O2.H2O.2Tl/c1-4(6)3-5(2)7;;;/h4-7H,3H2,1-2H3;1H2;;
InChIKeyLOWGSAKRNIVBNR-UHFFFAOYSA-N
XLogP-1.45
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 161218003
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CID 58114426
oxotitanium;bis(pentane-2,4-diol)
CID 166004724
1-(1-hydroxyethylphosphanyl)ethanol;methane;pentane-2,4-diol
CID 159129228
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
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methane;(2R)-4-methylpentan-2-ol
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Frequently Asked Questions

What is the IUPAC name of CID 6395570?
The IUPAC name of CID 6395570 (CID 6395570) is not available.
What is the SMILES notation for CID 6395570?
The canonical SMILES for CID 6395570 is CC(O)CC(C)O.O.[Tl].[Tl].
What is the InChIKey of CID 6395570?
The InChIKey is LOWGSAKRNIVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.H2O.2Tl/c1-4(6)3-5(2)7;;;/h4-7H,3H2,1-2H3;1H2;;.
What are the key properties of CID 6395570?
CID 6395570 has a molecular weight of 530.93 g/mol, XLogP of -1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6395570 is sourced from PubChem (CID 6395570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).