2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium

C43H88O6Ti — CID 22278203

IUPAC2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium
SMILESC=C(C)CO.CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ti]
InChIInChI=1S/2C18H36O2.C4H8O.C3H8O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3-5;1-3(2)4;/h2*2-17H2,1H3,(H,19,20);5H,1,3H2,2H3;3-4H,1-2H3;
InChIKeyZWPCVFVCOSIQAR-UHFFFAOYSA-N
MW749.04 g/mol
LogP13.60
Rot. Bonds33

About 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium

2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium (PubChem CID 22278203) has the molecular formula C43H88O6Ti and a molecular weight of 749.04 g/mol. Its IUPAC name is 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium.

Molecular Properties

Compound Name2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium
PubChem CID22278203
Molecular FormulaC43H88O6Ti
Molecular Weight749.04 g/mol
Exact Mass748.61
IUPAC Name2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium
SMILESC=C(C)CO.CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ti]
InChIInChI=1S/2C18H36O2.C4H8O.C3H8O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3-5;1-3(2)4;/h2*2-17H2,1H3,(H,19,20);5H,1,3H2,2H3;3-4H,1-2H3;
InChIKeyZWPCVFVCOSIQAR-UHFFFAOYSA-N
XLogP13.60
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 513.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecanoic acid;propan-2-ol;titanium;dihydroxide
CID 23104810
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
octacosanoic acid;propane-1,2-diol
CID 161425866
tris(decanoic acid);propane-1,2-diol
CID 159441800
butane-2,3-diol;octanoic acid
CID 174697206
tris(dodecanoic acid);ethanol;titanium
CID 160852752
ethanol;bis(octadecanoic acid);titanium
CID 160613538
octadecanoic acid;titanium
CID 87082041
butane;bis(dodecanoic acid)
CID 173065671
2-methylpropan-1-ol;octadecanoic acid
CID 88506925

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium?
The IUPAC name of 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium (CID 22278203) is 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium.
What is the SMILES notation for 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium?
The canonical SMILES for 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium is C=C(C)CO.CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ti].
What is the InChIKey of 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium?
The InChIKey is ZWPCVFVCOSIQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.C4H8O.C3H8O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3-5;1-3(2)4;/h2*2-17H2,1H3,(H,19,20);5H,1,3H2,2H3;3-4H,1-2H3;.
What are the key properties of 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium?
2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium has a molecular weight of 749.04 g/mol, XLogP of 13.60, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium is sourced from PubChem (CID 22278203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).