octadecanoic acid;propan-2-ol;titanium;dihydroxide

C21H46O5Ti-2 — CID 23104810

IUPACoctadecanoic acid;propan-2-ol;titanium;dihydroxide
SMILESCC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.[OH-].[OH-].[Ti]
InChIInChI=1S/C18H36O2.C3H8O.2H2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4;;;/h2-17H2,1H3,(H,19,20);3-4H,1-2H3;2*1H2;/p-2
InChIKeyVCCPAFGODGAKQZ-UHFFFAOYSA-L
MW426.46 g/mol
LogP6.36
Rot. Bonds16

About octadecanoic acid;propan-2-ol;titanium;dihydroxide

octadecanoic acid;propan-2-ol;titanium;dihydroxide (PubChem CID 23104810) has the molecular formula C21H46O5Ti-2 and a molecular weight of 426.46 g/mol. Its IUPAC name is octadecanoic acid;propan-2-ol;titanium;dihydroxide.

Molecular Properties

Compound Nameoctadecanoic acid;propan-2-ol;titanium;dihydroxide
PubChem CID23104810
Molecular FormulaC21H46O5Ti-2
Molecular Weight426.46 g/mol
Exact Mass426.28
IUPAC Nameoctadecanoic acid;propan-2-ol;titanium;dihydroxide
SMILESCC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.[OH-].[OH-].[Ti]
InChIInChI=1S/C18H36O2.C3H8O.2H2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4;;;/h2-17H2,1H3,(H,19,20);3-4H,1-2H3;2*1H2;/p-2
InChIKeyVCCPAFGODGAKQZ-UHFFFAOYSA-L
XLogP6.36
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158995387
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octadecanoic acid;titanium
CID 87082041
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octadecanoic acid;titanium;trihydrate
CID 153488689
methanol;tris(octanoic acid);titanium
CID 160869796
diazanium;octadecanoic acid;hydroxide
CID 22561396
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
dodecanoic acid
CID 158187269
henicosane;tetracontanoic acid
CID 175935348

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;propan-2-ol;titanium;dihydroxide?
The IUPAC name of octadecanoic acid;propan-2-ol;titanium;dihydroxide (CID 23104810) is octadecanoic acid;propan-2-ol;titanium;dihydroxide.
What is the SMILES notation for octadecanoic acid;propan-2-ol;titanium;dihydroxide?
The canonical SMILES for octadecanoic acid;propan-2-ol;titanium;dihydroxide is CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.[OH-].[OH-].[Ti].
What is the InChIKey of octadecanoic acid;propan-2-ol;titanium;dihydroxide?
The InChIKey is VCCPAFGODGAKQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.C3H8O.2H2O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4;;;/h2-17H2,1H3,(H,19,20);3-4H,1-2H3;2*1H2;/p-2.
What are the key properties of octadecanoic acid;propan-2-ol;titanium;dihydroxide?
octadecanoic acid;propan-2-ol;titanium;dihydroxide has a molecular weight of 426.46 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;propan-2-ol;titanium;dihydroxide is sourced from PubChem (CID 23104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).