butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium

C12H27O5Ti — CID 87479869

IUPACbutan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium
SMILESCCCCC(CC)C(=O)O.CCCCO.O=[Ti]O
InChIInChI=1S/C8H16O2.C4H10O.H2O.O.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;1H2;;/q;;;;+1/p-1
InChIKeyCRISCBGJFZIFRF-UHFFFAOYSA-M
MW299.21 g/mol
LogP2.39
Rot. Bonds7

About butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium

butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium (PubChem CID 87479869) has the molecular formula C12H27O5Ti and a molecular weight of 299.21 g/mol. Its IUPAC name is butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium.

Molecular Properties

Compound Namebutan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium
PubChem CID87479869
Molecular FormulaC12H27O5Ti
Molecular Weight299.21 g/mol
Exact Mass299.13
IUPAC Namebutan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium
SMILESCCCCC(CC)C(=O)O.CCCCO.O=[Ti]O
InChIInChI=1S/C8H16O2.C4H10O.H2O.O.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;1H2;;/q;;;;+1/p-1
InChIKeyCRISCBGJFZIFRF-UHFFFAOYSA-M
XLogP2.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate
CID 87479868
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
2-ethylhexanoic acid;palladium(2+)
CID 18629949
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
2-ethylhexanoic acid;hexadecane
CID 174408772
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875
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;hydroxy(oxo)titanium?
The IUPAC name of butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium (CID 87479869) is butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium.
What is the SMILES notation for butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium?
The canonical SMILES for butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium is CCCCC(CC)C(=O)O.CCCCO.O=[Ti]O.
What is the InChIKey of butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium?
The InChIKey is CRISCBGJFZIFRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.C4H10O.H2O.O.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;1H2;;/q;;;;+1/p-1.
What are the key properties of butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium?
butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium has a molecular weight of 299.21 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2-ethylhexanoic acid;hydroxy(oxo)titanium is sourced from PubChem (CID 87479869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).