tert-butyl 3-(4-formylphenyl)prop-2-enoate

C14H16O3 — CID 54147604

IUPACtert-butyl 3-(4-formylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C=O)cc1
InChIInChI=1S/C14H16O3/c1-14(2,3)17-13(16)9-8-11-4-6-12(10-15)7-5-11/h4-10H,1-3H3
InChIKeyOFMQCKGSKVARCL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 3-(4-formylphenyl)prop-2-enoate

tert-butyl 3-(4-formylphenyl)prop-2-enoate (PubChem CID 54147604) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 3-(4-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylphenyl)prop-2-enoate
PubChem CID54147604
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nametert-butyl 3-(4-formylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C=O)cc1
InChIInChI=1S/C14H16O3/c1-14(2,3)17-13(16)9-8-11-4-6-12(10-15)7-5-11/h4-10H,1-3H3
InChIKeyOFMQCKGSKVARCL-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
CID 75077156
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
CID 126744440
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(4-formylphenyl)prop-2-enoate (CID 54147604) is tert-butyl 3-(4-formylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(4-formylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(4-formylphenyl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C=O)cc1.
What is the InChIKey of tert-butyl 3-(4-formylphenyl)prop-2-enoate?
The InChIKey is OFMQCKGSKVARCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2,3)17-13(16)9-8-11-4-6-12(10-15)7-5-11/h4-10H,1-3H3.
What are the key properties of tert-butyl 3-(4-formylphenyl)prop-2-enoate?
tert-butyl 3-(4-formylphenyl)prop-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formylphenyl)prop-2-enoate is sourced from PubChem (CID 54147604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).