titanium;1,1,2-triheptoxyheptan-1-ol

C28H58O4Ti — CID 88526182

IUPACtitanium;1,1,2-triheptoxyheptan-1-ol
SMILESCCCCCCCOC(CCCCC)C(O)(OCCCCCCC)OCCCCCCC.[Ti]
InChIInChI=1S/C28H58O4.Ti/c1-5-9-13-16-20-24-30-27(23-19-12-8-4)28(29,31-25-21-17-14-10-6-2)32-26-22-18-15-11-7-3;/h27,29H,5-26H2,1-4H3;
InChIKeySIRADWIRXASCAH-UHFFFAOYSA-N
MW506.64 g/mol
LogP8.54
Rot. Bonds26

About titanium;1,1,2-triheptoxyheptan-1-ol

titanium;1,1,2-triheptoxyheptan-1-ol (PubChem CID 88526182) has the molecular formula C28H58O4Ti and a molecular weight of 506.64 g/mol. Its IUPAC name is titanium;1,1,2-triheptoxyheptan-1-ol.

Molecular Properties

Compound Nametitanium;1,1,2-triheptoxyheptan-1-ol
PubChem CID88526182
Molecular FormulaC28H58O4Ti
Molecular Weight506.64 g/mol
Exact Mass506.38
IUPAC Nametitanium;1,1,2-triheptoxyheptan-1-ol
SMILESCCCCCCCOC(CCCCC)C(O)(OCCCCCCC)OCCCCCCC.[Ti]
InChIInChI=1S/C28H58O4.Ti/c1-5-9-13-16-20-24-30-27(23-19-12-8-4)28(29,31-25-21-17-14-10-6-2)32-26-22-18-15-11-7-3;/h27,29H,5-26H2,1-4H3;
InChIKeySIRADWIRXASCAH-UHFFFAOYSA-N
XLogP8.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
1,1-didodecoxypropane-1,2,3-triol
CID 139979084
1,1-di(undecoxy)propane-1,2,3-triol
CID 139663662
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
titanium;2,2,3-tripropoxyoctadecanoic acid
CID 175039838
tris(1,1,2-tributoxyoctyl) phosphate
CID 87576352
4,4,4-trifluoro-3-heptoxybutan-1-ol
CID 19905066
3-methyl-2,3-dioctadecoxybutan-1-amine
CID 146317626

Frequently Asked Questions

What is the IUPAC name of titanium;1,1,2-triheptoxyheptan-1-ol?
The IUPAC name of titanium;1,1,2-triheptoxyheptan-1-ol (CID 88526182) is titanium;1,1,2-triheptoxyheptan-1-ol.
What is the SMILES notation for titanium;1,1,2-triheptoxyheptan-1-ol?
The canonical SMILES for titanium;1,1,2-triheptoxyheptan-1-ol is CCCCCCCOC(CCCCC)C(O)(OCCCCCCC)OCCCCCCC.[Ti].
What is the InChIKey of titanium;1,1,2-triheptoxyheptan-1-ol?
The InChIKey is SIRADWIRXASCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O4.Ti/c1-5-9-13-16-20-24-30-27(23-19-12-8-4)28(29,31-25-21-17-14-10-6-2)32-26-22-18-15-11-7-3;/h27,29H,5-26H2,1-4H3;.
What are the key properties of titanium;1,1,2-triheptoxyheptan-1-ol?
titanium;1,1,2-triheptoxyheptan-1-ol has a molecular weight of 506.64 g/mol, XLogP of 8.54, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;1,1,2-triheptoxyheptan-1-ol is sourced from PubChem (CID 88526182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).