tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate

C15H20O2 — CID 42640542

IUPACtert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
SMILESCc1cc(C)cc(/C=C/C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20O2/c1-11-8-12(2)10-13(9-11)6-7-14(16)17-15(3,4)5/h6-10H,1-5H3/b7-6+
InChIKeyBPAYROFEZAVQTQ-VOTSOKGWSA-N
MW232.32 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate

tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate (PubChem CID 42640542) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
PubChem CID42640542
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Nametert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
SMILESCc1cc(C)cc(/C=C/C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20O2/c1-11-8-12(2)10-13(9-11)6-7-14(16)17-15(3,4)5/h6-10H,1-5H3/b7-6+
InChIKeyBPAYROFEZAVQTQ-VOTSOKGWSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.66
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

tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 141348637
tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate
CID 102146153
tert-butyl 3-(3,5-dimethylphenyl)prop-2-enyl carbonate
CID 151831781
2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 141366675
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate (CID 42640542) is tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate is Cc1cc(C)cc(/C=C/C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate?
The InChIKey is BPAYROFEZAVQTQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20O2/c1-11-8-12(2)10-13(9-11)6-7-14(16)17-15(3,4)5/h6-10H,1-5H3/b7-6+.
What are the key properties of tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate?
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.66, 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-(3,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 42640542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).