tert-butyl prop-2-enoate;terephthalaldehyde

C15H18O4 — CID 174337591

IUPACtert-butyl prop-2-enoate;terephthalaldehyde
SMILESC=CC(=O)OC(C)(C)C.O=Cc1ccc(C=O)cc1
InChIInChI=1S/C8H6O2.C7H12O2/c9-5-7-1-2-8(6-10)4-3-7;1-5-6(8)9-7(2,3)4/h1-6H;5H,1H2,2-4H3
InChIKeyBTXNFLIAZGUFEW-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl prop-2-enoate;terephthalaldehyde

tert-butyl prop-2-enoate;terephthalaldehyde (PubChem CID 174337591) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;terephthalaldehyde.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;terephthalaldehyde
PubChem CID174337591
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametert-butyl prop-2-enoate;terephthalaldehyde
SMILESC=CC(=O)OC(C)(C)C.O=Cc1ccc(C=O)cc1
InChIInChI=1S/C8H6O2.C7H12O2/c9-5-7-1-2-8(6-10)4-3-7;1-5-6(8)9-7(2,3)4/h1-6H;5H,1H2,2-4H3
InChIKeyBTXNFLIAZGUFEW-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;terephthalaldehyde?
The IUPAC name of tert-butyl prop-2-enoate;terephthalaldehyde (CID 174337591) is tert-butyl prop-2-enoate;terephthalaldehyde.
What is the SMILES notation for tert-butyl prop-2-enoate;terephthalaldehyde?
The canonical SMILES for tert-butyl prop-2-enoate;terephthalaldehyde is C=CC(=O)OC(C)(C)C.O=Cc1ccc(C=O)cc1.
What is the InChIKey of tert-butyl prop-2-enoate;terephthalaldehyde?
The InChIKey is BTXNFLIAZGUFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C7H12O2/c9-5-7-1-2-8(6-10)4-3-7;1-5-6(8)9-7(2,3)4/h1-6H;5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;terephthalaldehyde?
tert-butyl prop-2-enoate;terephthalaldehyde has a molecular weight of 262.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;terephthalaldehyde is sourced from PubChem (CID 174337591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).