tetrakis(hexane-1,3-diol);titanium

C24H56O8Ti — CID 173060887

IUPACtetrakis(hexane-1,3-diol);titanium
SMILESCCCC(O)CCO.CCCC(O)CCO.CCCC(O)CCO.CCCC(O)CCO.[Ti]
InChIInChI=1S/4C6H14O2.Ti/c4*1-2-3-6(8)4-5-7;/h4*6-8H,2-5H2,1H3;
InChIKeyHWDXXPPKYUBIKB-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.12
Rot. Bonds16

About tetrakis(hexane-1,3-diol);titanium

tetrakis(hexane-1,3-diol);titanium (PubChem CID 173060887) has the molecular formula C24H56O8Ti and a molecular weight of 520.57 g/mol. Its IUPAC name is tetrakis(hexane-1,3-diol);titanium.

Molecular Properties

Compound Nametetrakis(hexane-1,3-diol);titanium
PubChem CID173060887
Molecular FormulaC24H56O8Ti
Molecular Weight520.57 g/mol
Exact Mass520.35
IUPAC Nametetrakis(hexane-1,3-diol);titanium
SMILESCCCC(O)CCO.CCCC(O)CCO.CCCC(O)CCO.CCCC(O)CCO.[Ti]
InChIInChI=1S/4C6H14O2.Ti/c4*1-2-3-6(8)4-5-7;/h4*6-8H,2-5H2,1H3;
InChIKeyHWDXXPPKYUBIKB-UHFFFAOYSA-N
XLogP2.12
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 52.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

hexane-1,3-diol;hydrochloride
CID 141150111
ethane-1,2-diol;octan-4-ol
CID 174867706
tetradecane-1,11-diol
CID 11390599
(4R,8R)-undecane-4,8-diol
CID 101372142
hexan-3-ol
CID 12178
octane-1,3,4,5-tetrol
CID 18506400
hexan-3-ol;λ2-plumbane
CID 174675580
hexane-1,1,4,6-tetrol
CID 56633159
5-(diethylamino)pentane-1,3-diol
CID 87982279
(5R,7S)-decane-1,5,7-triol
CID 15527708
5-ethoxypentane-1,3-diol
CID 87719157
1-(3-hydroxyhexylamino)hexan-3-ol
CID 19936302

Frequently Asked Questions

What is the IUPAC name of tetrakis(hexane-1,3-diol);titanium?
The IUPAC name of tetrakis(hexane-1,3-diol);titanium (CID 173060887) is tetrakis(hexane-1,3-diol);titanium.
What is the SMILES notation for tetrakis(hexane-1,3-diol);titanium?
The canonical SMILES for tetrakis(hexane-1,3-diol);titanium is CCCC(O)CCO.CCCC(O)CCO.CCCC(O)CCO.CCCC(O)CCO.[Ti].
What is the InChIKey of tetrakis(hexane-1,3-diol);titanium?
The InChIKey is HWDXXPPKYUBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H14O2.Ti/c4*1-2-3-6(8)4-5-7;/h4*6-8H,2-5H2,1H3;.
What are the key properties of tetrakis(hexane-1,3-diol);titanium?
tetrakis(hexane-1,3-diol);titanium has a molecular weight of 520.57 g/mol, XLogP of 2.12, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(hexane-1,3-diol);titanium is sourced from PubChem (CID 173060887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).