butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate

C12H32O6Ti — CID 87479868

IUPACbutan-1-ol;2-ethylhexanoic acid;titanium;trihydrate
SMILESCCCCC(CC)C(=O)O.CCCCO.O.O.O.[Ti]
InChIInChI=1S/C8H16O2.C4H10O.3H2O.Ti/c1-3-5-6-7(4-2)8(9)10;1-2-3-4-5;;;;/h7H,3-6H2,1-2H3,(H,9,10);5H,2-4H2,1H3;3*1H2;
InChIKeyFWJNPVTVEPXYQN-UHFFFAOYSA-N
MW320.25 g/mol
LogP0.59
Rot. Bonds7

About butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate

butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate (PubChem CID 87479868) has the molecular formula C12H32O6Ti and a molecular weight of 320.25 g/mol. Its IUPAC name is butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate.

Molecular Properties

Compound Namebutan-1-ol;2-ethylhexanoic acid;titanium;trihydrate
PubChem CID87479868
Molecular FormulaC12H32O6Ti
Molecular Weight320.25 g/mol
Exact Mass320.17
IUPAC Namebutan-1-ol;2-ethylhexanoic acid;titanium;trihydrate
SMILESCCCCC(CC)C(=O)O.CCCCO.O.O.O.[Ti]
InChIInChI=1S/C8H16O2.C4H10O.3H2O.Ti/c1-3-5-6-7(4-2)8(9)10;1-2-3-4-5;;;;/h7H,3-6H2,1-2H3,(H,9,10);5H,2-4H2,1H3;3*1H2;
InChIKeyFWJNPVTVEPXYQN-UHFFFAOYSA-N
XLogP0.59
TPSA152.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium
CID 87479869
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875
2-ethylhexanoic acid;hexadecane
CID 174408772
pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)
CID 173071493

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate?
The IUPAC name of butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate (CID 87479868) is butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate.
What is the SMILES notation for butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate?
The canonical SMILES for butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate is CCCCC(CC)C(=O)O.CCCCO.O.O.O.[Ti].
What is the InChIKey of butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate?
The InChIKey is FWJNPVTVEPXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H10O.3H2O.Ti/c1-3-5-6-7(4-2)8(9)10;1-2-3-4-5;;;;/h7H,3-6H2,1-2H3,(H,9,10);5H,2-4H2,1H3;3*1H2;.
What are the key properties of butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate?
butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate has a molecular weight of 320.25 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate is sourced from PubChem (CID 87479868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).