tetrakis(6-hydroxyhexanoate);titanium(4+)

C24H44O12Ti — CID 173190701

IUPACtetrakis(6-hydroxyhexanoate);titanium(4+)
SMILESO=C([O-])CCCCCO.O=C([O-])CCCCCO.O=C([O-])CCCCCO.O=C([O-])CCCCCO.[Ti+4]
InChIInChI=1S/4C6H12O3.Ti/c4*7-5-3-1-2-4-6(8)9;/h4*7H,1-5H2,(H,8,9);/q;;;;+4/p-4
InChIKeyBHKPVPDSCBOYDB-UHFFFAOYSA-J
MW572.47 g/mol
LogP-2.85
Rot. Bonds20

About tetrakis(6-hydroxyhexanoate);titanium(4+)

tetrakis(6-hydroxyhexanoate);titanium(4+) (PubChem CID 173190701) has the molecular formula C24H44O12Ti and a molecular weight of 572.47 g/mol. Its IUPAC name is tetrakis(6-hydroxyhexanoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(6-hydroxyhexanoate);titanium(4+)
PubChem CID173190701
Molecular FormulaC24H44O12Ti
Molecular Weight572.47 g/mol
Exact Mass572.23
IUPAC Nametetrakis(6-hydroxyhexanoate);titanium(4+)
SMILESO=C([O-])CCCCCO.O=C([O-])CCCCCO.O=C([O-])CCCCCO.O=C([O-])CCCCCO.[Ti+4]
InChIInChI=1S/4C6H12O3.Ti/c4*7-5-3-1-2-4-6(8)9;/h4*7H,1-5H2,(H,8,9);/q;;;;+4/p-4
InChIKeyBHKPVPDSCBOYDB-UHFFFAOYSA-J
XLogP-2.85
TPSA241.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 5-2.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

30-hydroxytriacontanoate
CID 71768153
magnesium bis(6-hydroxyhexanoate)
CID 156828255
strontium bis(6-hydroxyhexanoate)
CID 156828259
CID 173101164
CID 173101164
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928
tridecanedioate
CID 6994474
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229

Frequently Asked Questions

What is the IUPAC name of tetrakis(6-hydroxyhexanoate);titanium(4+)?
The IUPAC name of tetrakis(6-hydroxyhexanoate);titanium(4+) (CID 173190701) is tetrakis(6-hydroxyhexanoate);titanium(4+).
What is the SMILES notation for tetrakis(6-hydroxyhexanoate);titanium(4+)?
The canonical SMILES for tetrakis(6-hydroxyhexanoate);titanium(4+) is O=C([O-])CCCCCO.O=C([O-])CCCCCO.O=C([O-])CCCCCO.O=C([O-])CCCCCO.[Ti+4].
What is the InChIKey of tetrakis(6-hydroxyhexanoate);titanium(4+)?
The InChIKey is BHKPVPDSCBOYDB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H12O3.Ti/c4*7-5-3-1-2-4-6(8)9;/h4*7H,1-5H2,(H,8,9);/q;;;;+4/p-4.
What are the key properties of tetrakis(6-hydroxyhexanoate);titanium(4+)?
tetrakis(6-hydroxyhexanoate);titanium(4+) has a molecular weight of 572.47 g/mol, XLogP of -2.85, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(6-hydroxyhexanoate);titanium(4+) is sourced from PubChem (CID 173190701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).