tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate

C16H20O4 — CID 68930141

IUPACtert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-5-14(17)19-13-9-6-12(7-10-13)8-11-15(18)20-16(2,3)4/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyDBDKDZMRAOUAEV-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate

tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate (PubChem CID 68930141) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
PubChem CID68930141
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nametert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-5-14(17)19-13-9-6-12(7-10-13)8-11-15(18)20-16(2,3)4/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyDBDKDZMRAOUAEV-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
(4-butylphenyl) prop-2-enoate
CID 23635599
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate?
The IUPAC name of tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate (CID 68930141) is tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate is C=CC(=O)Oc1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate?
The InChIKey is DBDKDZMRAOUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-14(17)19-13-9-6-12(7-10-13)8-11-15(18)20-16(2,3)4/h5-7,9-10H,1,8,11H2,2-4H3.
What are the key properties of tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate?
tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate has a molecular weight of 276.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate is sourced from PubChem (CID 68930141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).