3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane

C20H34O3 — CID 159967546

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
SMILESC.C=C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O3.C2H4.CH4/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2;/h9-10,20H,7-8H2,1-6H3,(H,18,19);1-2H2;1H4
InChIKeyOECZCOYLLZUNTD-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.44
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane (PubChem CID 159967546) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
PubChem CID159967546
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
SMILESC.C=C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O3.C2H4.CH4/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2;/h9-10,20H,7-8H2,1-6H3,(H,18,19);1-2H2;1H4
InChIKeyOECZCOYLLZUNTD-UHFFFAOYSA-N
XLogP5.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
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
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
CID 87433847
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
CID 175483047
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 158297139

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane (CID 159967546) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane is C.C=C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane?
The InChIKey is OECZCOYLLZUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C2H4.CH4/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2;/h9-10,20H,7-8H2,1-6H3,(H,18,19);1-2H2;1H4.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane has a molecular weight of 322.49 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane is sourced from PubChem (CID 159967546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).