tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate

C17H22O2 — CID 59880450

IUPACtert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate
SMILESC/C(C(=O)OC(C)(C)C)=C(/C)c1ccc2c(c1)CC2
InChIInChI=1S/C17H22O2/c1-11(12(2)16(18)19-17(3,4)5)14-8-6-13-7-9-15(13)10-14/h6,8,10H,7,9H2,1-5H3/b12-11+
InChIKeyRMOGOYNVFCVYME-VAWYXSNFSA-N
MW258.36 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate

tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate (PubChem CID 59880450) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate
PubChem CID59880450
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nametert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate
SMILESC/C(C(=O)OC(C)(C)C)=C(/C)c1ccc2c(c1)CC2
InChIInChI=1S/C17H22O2/c1-11(12(2)16(18)19-17(3,4)5)14-8-6-13-7-9-15(13)10-14/h6,8,10H,7,9H2,1-5H3/b12-11+
InChIKeyRMOGOYNVFCVYME-VAWYXSNFSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 3-[2,4-bis(1-methylethyl)phenyl]-, ethyl ester
CID 22172571
2,4-Diisopropyl methyl cinnamate
CID 21896075
Ethyl-2,4-diisopropylcinnamate
CID 54484628
Diisopropyl methyl cinnamate
CID 66730787
Methyl (2E)-3-(2,4,6-trimethylphenyl)prop-2-enoate
CID 58111797
Gombapyrone E
CID 139585352
Gombapyrone D
CID 44463672
Gombapyrone C
CID 44463674
Gombapyrone B
CID 54748717
4-Hydroxy-3,5-dimethyl-6-[3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
CID 76217101
4-Methoxy-3,5-dimethyl-6-[3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
CID 162862783
4-Methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
CID 163057139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate (CID 59880450) is tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate is C/C(C(=O)OC(C)(C)C)=C(/C)c1ccc2c(c1)CC2.
What is the InChIKey of tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate?
The InChIKey is RMOGOYNVFCVYME-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H22O2/c1-11(12(2)16(18)19-17(3,4)5)14-8-6-13-7-9-15(13)10-14/h6,8,10H,7,9H2,1-5H3/b12-11+.
What are the key properties of tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate?
tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate is sourced from PubChem (CID 59880450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).