tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate

C16H22O3 — CID 130331865

IUPACtert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
SMILESCC(C)Oc1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-12(2)18-14-9-7-6-8-13(14)10-11-15(17)19-16(3,4)5/h6-12H,1-5H3/b11-10+
InChIKeyLNQOBOZTFNHWOI-ZHACJKMWSA-N
MW262.35 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate

tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 130331865) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID130331865
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
SMILESCC(C)Oc1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-12(2)18-14-9-7-6-8-13(14)10-11-15(17)19-16(3,4)5/h6-12H,1-5H3/b11-10+
InChIKeyLNQOBOZTFNHWOI-ZHACJKMWSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-butan-2-yloxyphenyl)prop-2-enoate
CID 140807767
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (E)-3-(2-methoxy-6-propan-2-yloxyphenyl)prop-2-enoate
CID 169432227
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 58788884
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
tert-butyl (E)-3-[2-propan-2-yl-4-[(E)-3-(2-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 138478047
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate (CID 130331865) is tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate is CC(C)Oc1ccccc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is LNQOBOZTFNHWOI-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(2)18-14-9-7-6-8-13(14)10-11-15(17)19-16(3,4)5/h6-12H,1-5H3/b11-10+.
What are the key properties of tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).