tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate

C14H18O2 — CID 11458639

IUPACtert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18O2/c1-11-5-7-12(8-6-11)9-10-13(15)16-14(2,3)4/h5-10H,1-4H3/b10-9+
InChIKeyKAXIRRRLKRGHRC-MDZDMXLPSA-N
MW218.30 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate

tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 11458639) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID11458639
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nametert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18O2/c1-11-5-7-12(8-6-11)9-10-13(15)16-14(2,3)4/h5-10H,1-4H3/b10-9+
InChIKeyKAXIRRRLKRGHRC-MDZDMXLPSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 11458639) is tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KAXIRRRLKRGHRC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O2/c1-11-5-7-12(8-6-11)9-10-13(15)16-14(2,3)4/h5-10H,1-4H3/b10-9+.
What are the key properties of tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate?
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.35, 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-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 11458639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).