(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate

C22H28O3 — CID 139802018

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
SMILESC=Cc1ccc(O)c(/C=C(\C)C(=O)OC2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C22H28O3/c1-6-15-7-8-18(23)16(12-15)11-14(2)20(24)25-19-13-17-9-10-22(19,5)21(17,3)4/h6-8,11-12,17,19,23H,1,9-10,13H2,2-5H3/b14-11+
InChIKeyWVQVDBSHGWIWNW-SDNWHVSQSA-N
MW340.46 g/mol
LogP5.20
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate (PubChem CID 139802018) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
PubChem CID139802018
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
SMILESC=Cc1ccc(O)c(/C=C(\C)C(=O)OC2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C22H28O3/c1-6-15-7-8-18(23)16(12-15)11-14(2)20(24)25-19-13-17-9-10-22(19,5)21(17,3)4/h6-8,11-12,17,19,23H,1,9-10,13H2,2-5H3/b14-11+
InChIKeyWVQVDBSHGWIWNW-SDNWHVSQSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate (CID 139802018) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate is C=Cc1ccc(O)c(/C=C(\C)C(=O)OC2CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate?
The InChIKey is WVQVDBSHGWIWNW-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H28O3/c1-6-15-7-8-18(23)16(12-15)11-14(2)20(24)25-19-13-17-9-10-22(19,5)21(17,3)4/h6-8,11-12,17,19,23H,1,9-10,13H2,2-5H3/b14-11+.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate has a molecular weight of 340.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 139802018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).