2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid

C15H18O2 — CID 139839905

IUPAC2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid
SMILESC=Cc1cccc(C(=C)C(=O)O)c1C(C)(C)C
InChIInChI=1S/C15H18O2/c1-6-11-8-7-9-12(10(2)14(16)17)13(11)15(3,4)5/h6-9H,1-2H2,3-5H3,(H,16,17)
InChIKeyITSUPEMWDXIGBT-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid

2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid (PubChem CID 139839905) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid
PubChem CID139839905
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid
SMILESC=Cc1cccc(C(=C)C(=O)O)c1C(C)(C)C
InChIInChI=1S/C15H18O2/c1-6-11-8-7-9-12(10(2)14(16)17)13(11)15(3,4)5/h6-9H,1-2H2,3-5H3,(H,16,17)
InChIKeyITSUPEMWDXIGBT-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid (CID 139839905) is 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid is C=Cc1cccc(C(=C)C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid?
The InChIKey is ITSUPEMWDXIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-6-11-8-7-9-12(10(2)14(16)17)13(11)15(3,4)5/h6-9H,1-2H2,3-5H3,(H,16,17).
What are the key properties of 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid?
2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid has a molecular weight of 230.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-3-ethenylphenyl)prop-2-enoic acid is sourced from PubChem (CID 139839905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).