titanium;2,2,3-tripropoxyoctadecanoic acid

C27H54O5Ti — CID 175039838

IUPACtitanium;2,2,3-tripropoxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(OCCC)C(OCCC)(OCCC)C(=O)O.[Ti]
InChIInChI=1S/C27H54O5.Ti/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30-22-6-2)27(26(28)29,31-23-7-3)32-24-8-4;/h25H,5-24H2,1-4H3,(H,28,29);
InChIKeyWYQKIMVCNFDWDG-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.89
Rot. Bonds25

About titanium;2,2,3-tripropoxyoctadecanoic acid

titanium;2,2,3-tripropoxyoctadecanoic acid (PubChem CID 175039838) has the molecular formula C27H54O5Ti and a molecular weight of 506.59 g/mol. Its IUPAC name is titanium;2,2,3-tripropoxyoctadecanoic acid.

Molecular Properties

Compound Nametitanium;2,2,3-tripropoxyoctadecanoic acid
PubChem CID175039838
Molecular FormulaC27H54O5Ti
Molecular Weight506.59 g/mol
Exact Mass506.35
IUPAC Nametitanium;2,2,3-tripropoxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(OCCC)C(OCCC)(OCCC)C(=O)O.[Ti]
InChIInChI=1S/C27H54O5.Ti/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30-22-6-2)27(26(28)29,31-23-7-3)32-24-8-4;/h25H,5-24H2,1-4H3,(H,28,29);
InChIKeyWYQKIMVCNFDWDG-UHFFFAOYSA-N
XLogP7.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.89
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

2-decoxy-1,1,1-tripropoxydecane
CID 161487302
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
4-[phenyl(dipropoxy)methyl]dodecanoic acid
CID 151517898
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337

Frequently Asked Questions

What is the IUPAC name of titanium;2,2,3-tripropoxyoctadecanoic acid?
The IUPAC name of titanium;2,2,3-tripropoxyoctadecanoic acid (CID 175039838) is titanium;2,2,3-tripropoxyoctadecanoic acid.
What is the SMILES notation for titanium;2,2,3-tripropoxyoctadecanoic acid?
The canonical SMILES for titanium;2,2,3-tripropoxyoctadecanoic acid is CCCCCCCCCCCCCCCC(OCCC)C(OCCC)(OCCC)C(=O)O.[Ti].
What is the InChIKey of titanium;2,2,3-tripropoxyoctadecanoic acid?
The InChIKey is WYQKIMVCNFDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O5.Ti/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30-22-6-2)27(26(28)29,31-23-7-3)32-24-8-4;/h25H,5-24H2,1-4H3,(H,28,29);.
What are the key properties of titanium;2,2,3-tripropoxyoctadecanoic acid?
titanium;2,2,3-tripropoxyoctadecanoic acid has a molecular weight of 506.59 g/mol, XLogP of 7.89, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;2,2,3-tripropoxyoctadecanoic acid is sourced from PubChem (CID 175039838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).