3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C17H25O3- — CID 3810668

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)/p-1
InChIKeyWPMYUUITDBHVQZ-UHFFFAOYSA-M
MW277.38 g/mol
LogP2.67
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 3810668) has the molecular formula C17H25O3- and a molecular weight of 277.38 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID3810668
Molecular FormulaC17H25O3-
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)/p-1
InChIKeyWPMYUUITDBHVQZ-UHFFFAOYSA-M
XLogP2.67
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)propanoic acid;ethene;methane
CID 159967546
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
CID 54568273
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
[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
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 3810668) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is 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)propanoate?
The InChIKey is WPMYUUITDBHVQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)/p-1.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 277.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 3810668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).