3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium

C41H78O7Ti — CID 59746986

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)O.CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ti]
InChIInChI=1S/C18H36O2.C17H26O3.2C3H8O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;2*1-3(2)4;/h2-17H2,1H3,(H,19,20);9-10,20H,7-8H2,1-6H3,(H,18,19);2*3-4H,1-2H3;
InChIKeyIUPJPSQNQFVKJQ-UHFFFAOYSA-N
MW730.93 g/mol
LogP11.11
Rot. Bonds19

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium (PubChem CID 59746986) has the molecular formula C41H78O7Ti and a molecular weight of 730.93 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
PubChem CID59746986
Molecular FormulaC41H78O7Ti
Molecular Weight730.93 g/mol
Exact Mass730.52
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)O.CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ti]
InChIInChI=1S/C18H36O2.C17H26O3.2C3H8O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;2*1-3(2)4;/h2-17H2,1H3,(H,19,20);9-10,20H,7-8H2,1-6H3,(H,18,19);2*3-4H,1-2H3;
InChIKeyIUPJPSQNQFVKJQ-UHFFFAOYSA-N
XLogP11.11
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 511.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
CID 173394057
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175807433
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
4-butyl-2,6-ditert-butylphenol
CID 158079570

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium (CID 59746986) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)O.CC(C)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ti].
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium?
The InChIKey is IUPJPSQNQFVKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C17H26O3.2C3H8O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;2*1-3(2)4;/h2-17H2,1H3,(H,19,20);9-10,20H,7-8H2,1-6H3,(H,18,19);2*3-4H,1-2H3;.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium has a molecular weight of 730.93 g/mol, XLogP of 11.11, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium is sourced from PubChem (CID 59746986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).