bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)

C28H56O8Ti — CID 173116616

IUPACbis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)
SMILESCCCCCCCCC(O)C(=O)[O-].CCCCCCCCC(O)C(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4]
InChIInChI=1S/2C10H20O3.2C4H9O.Ti/c2*1-2-3-4-5-6-7-8-9(11)10(12)13;2*1-2-3-4-5;/h2*9,11H,2-8H2,1H3,(H,12,13);2*2-4H2,1H3;/q;;2*-1;+4/p-2
InChIKeyMHFSOIBJVYOFNB-UHFFFAOYSA-L
MW568.62 g/mol
LogP1.99
Rot. Bonds20

About bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)

bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+) (PubChem CID 173116616) has the molecular formula C28H56O8Ti and a molecular weight of 568.62 g/mol. Its IUPAC name is bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+).

Molecular Properties

Compound Namebis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)
PubChem CID173116616
Molecular FormulaC28H56O8Ti
Molecular Weight568.62 g/mol
Exact Mass568.35
IUPAC Namebis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)
SMILESCCCCCCCCC(O)C(=O)[O-].CCCCCCCCC(O)C(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4]
InChIInChI=1S/2C10H20O3.2C4H9O.Ti/c2*1-2-3-4-5-6-7-8-9(11)10(12)13;2*1-2-3-4-5;/h2*9,11H,2-8H2,1H3,(H,12,13);2*2-4H2,1H3;/q;;2*-1;+4/p-2
InChIKeyMHFSOIBJVYOFNB-UHFFFAOYSA-L
XLogP1.99
TPSA166.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
strontium bis(2-hydroxytetradecanoate)
CID 19990057
(2R)-2-hydroxyheptanoate
CID 7054559
magnesium bis(2-hydroxyhexanoate)
CID 139844837
sodium (Z)-2-hydroxyicos-11-enoate
CID 141048065
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
CID 88635824
(2S)-2-hydroxytricosanoyl iodide
CID 98117445
2-hydroxydecanoic acid
CID 161255514

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)?
The IUPAC name of bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+) (CID 173116616) is bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+).
What is the SMILES notation for bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)?
The canonical SMILES for bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+) is CCCCCCCCC(O)C(=O)[O-].CCCCCCCCC(O)C(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4].
What is the InChIKey of bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)?
The InChIKey is MHFSOIBJVYOFNB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O3.2C4H9O.Ti/c2*1-2-3-4-5-6-7-8-9(11)10(12)13;2*1-2-3-4-5;/h2*9,11H,2-8H2,1H3,(H,12,13);2*2-4H2,1H3;/q;;2*-1;+4/p-2.
What are the key properties of bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)?
bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+) has a molecular weight of 568.62 g/mol, XLogP of 1.99, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+) is sourced from PubChem (CID 173116616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).