[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate

C16H20O4 — CID 118427002

IUPAC[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESC#CCCOOCc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-5-6-11-18-19-12-13-7-9-14(10-8-13)20-15(17)16(2,3)4/h1,7-10H,6,11-12H2,2-4H3
InChIKeyXXOVXACOOGWSGB-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.11
Rot. Bonds6

About [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate

[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 118427002) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
PubChem CID118427002
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESC#CCCOOCc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-5-6-11-18-19-12-13-7-9-14(10-8-13)20-15(17)16(2,3)4/h1,7-10H,6,11-12H2,2-4H3
InChIKeyXXOVXACOOGWSGB-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10246815
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992

Frequently Asked Questions

What is the IUPAC name of [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate (CID 118427002) is [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate is C#CCCOOCc1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is XXOVXACOOGWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-6-11-18-19-12-13-7-9-14(10-8-13)20-15(17)16(2,3)4/h1,7-10H,6,11-12H2,2-4H3.
What are the key properties of [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate?
[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 276.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118427002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).