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

C19H30O5 — CID 162335538

IUPACacetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
SMILESCC(=O)O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O3.C2H4O2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2(3)4/h9-10,20H,7-8H2,1-6H3,(H,18,19);1H3,(H,3,4)
InChIKeyHGAOGMWYCXJIPM-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.10
Rot. Bonds3

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

acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid (PubChem CID 162335538) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Nameacetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
PubChem CID162335538
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameacetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
SMILESCC(=O)O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O3.C2H4O2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2(3)4/h9-10,20H,7-8H2,1-6H3,(H,18,19);1H3,(H,3,4)
InChIKeyHGAOGMWYCXJIPM-UHFFFAOYSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
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
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-(3,5-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
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717
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 acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?
The IUPAC name of acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid (CID 162335538) is acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid is CC(=O)O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?
The InChIKey is HGAOGMWYCXJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C2H4O2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2(3)4/h9-10,20H,7-8H2,1-6H3,(H,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid has a molecular weight of 338.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 162335538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).