butan-1-ol;bis(octadecanoate);titanium(2+)

C40H80O5Ti — CID 158035093

IUPACbutan-1-ol;bis(octadecanoate);titanium(2+)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCO.[Ti+2]
InChIInChI=1S/2C18H36O2.C4H10O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5;/h2*2-17H2,1H3,(H,19,20);5H,2-4H2,1H3;/q;;;+2/p-2
InChIKeyPCZZHRRGKVAYQQ-UHFFFAOYSA-L
MW688.94 g/mol
LogP10.77
Rot. Bonds34

About butan-1-ol;bis(octadecanoate);titanium(2+)

butan-1-ol;bis(octadecanoate);titanium(2+) (PubChem CID 158035093) has the molecular formula C40H80O5Ti and a molecular weight of 688.94 g/mol. Its IUPAC name is butan-1-ol;bis(octadecanoate);titanium(2+).

Molecular Properties

Compound Namebutan-1-ol;bis(octadecanoate);titanium(2+)
PubChem CID158035093
Molecular FormulaC40H80O5Ti
Molecular Weight688.94 g/mol
Exact Mass688.55
IUPAC Namebutan-1-ol;bis(octadecanoate);titanium(2+)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCO.[Ti+2]
InChIInChI=1S/2C18H36O2.C4H10O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5;/h2*2-17H2,1H3,(H,19,20);5H,2-4H2,1H3;/q;;;+2/p-2
InChIKeyPCZZHRRGKVAYQQ-UHFFFAOYSA-L
XLogP10.77
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
butanoate;bis(butan-1-ol);titanium(2+)
CID 162313581
dizinc bis(octadecanoate)
CID 21187064
cerium(3+);tris(heptadecanoate)
CID 109374153
potassium decanoate
CID 23688501
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
aluminum tris(dodecanoate)
CID 18764696
indium(3+);tris(nonadecanoate)
CID 175734096

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;bis(octadecanoate);titanium(2+)?
The IUPAC name of butan-1-ol;bis(octadecanoate);titanium(2+) (CID 158035093) is butan-1-ol;bis(octadecanoate);titanium(2+).
What is the SMILES notation for butan-1-ol;bis(octadecanoate);titanium(2+)?
The canonical SMILES for butan-1-ol;bis(octadecanoate);titanium(2+) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCO.[Ti+2].
What is the InChIKey of butan-1-ol;bis(octadecanoate);titanium(2+)?
The InChIKey is PCZZHRRGKVAYQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C4H10O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5;/h2*2-17H2,1H3,(H,19,20);5H,2-4H2,1H3;/q;;;+2/p-2.
What are the key properties of butan-1-ol;bis(octadecanoate);titanium(2+)?
butan-1-ol;bis(octadecanoate);titanium(2+) has a molecular weight of 688.94 g/mol, XLogP of 10.77, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;bis(octadecanoate);titanium(2+) is sourced from PubChem (CID 158035093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).