methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate

C14H19NO4 — CID 176898072

IUPACmethyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
SMILESCOC(=O)CCc1cc(N=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2,3)10-7-9(5-6-12(16)19-4)8-11(15-18)13(10)17/h7-8,17H,5-6H2,1-4H3
InChIKeySFLUFVXKAXIHAS-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.19
Rot. Bonds4

About methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate

methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate (PubChem CID 176898072) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
PubChem CID176898072
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
SMILESCOC(=O)CCc1cc(N=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2,3)10-7-9(5-6-12(16)19-4)8-11(15-18)13(10)17/h7-8,17H,5-6H2,1-4H3
InChIKeySFLUFVXKAXIHAS-UHFFFAOYSA-N
XLogP3.19
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate
CID 142899910
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
[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
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
CID 22408787

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate?
The IUPAC name of methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate (CID 176898072) is methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate.
What is the SMILES notation for methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate?
The canonical SMILES for methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate is COC(=O)CCc1cc(N=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate?
The InChIKey is SFLUFVXKAXIHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)10-7-9(5-6-12(16)19-4)8-11(15-18)13(10)17/h7-8,17H,5-6H2,1-4H3.
What are the key properties of methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate?
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate has a molecular weight of 265.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate is sourced from PubChem (CID 176898072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).