tert-butyl (E)-4-methoxybut-2-enoate

C9H16O3 — CID 15545896

IUPACtert-butyl (E)-4-methoxybut-2-enoate
SMILESCOC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3/c1-9(2,3)12-8(10)6-5-7-11-4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyTWYGKNHXTQAUTC-AATRIKPKSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds3

About tert-butyl (E)-4-methoxybut-2-enoate

tert-butyl (E)-4-methoxybut-2-enoate (PubChem CID 15545896) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is tert-butyl (E)-4-methoxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-methoxybut-2-enoate
PubChem CID15545896
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametert-butyl (E)-4-methoxybut-2-enoate
SMILESCOC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3/c1-9(2,3)12-8(10)6-5-7-11-4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyTWYGKNHXTQAUTC-AATRIKPKSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-methoxybut-2-enoate?
The IUPAC name of tert-butyl (E)-4-methoxybut-2-enoate (CID 15545896) is tert-butyl (E)-4-methoxybut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-methoxybut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-methoxybut-2-enoate is COC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-methoxybut-2-enoate?
The InChIKey is TWYGKNHXTQAUTC-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,3)12-8(10)6-5-7-11-4/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-4-methoxybut-2-enoate?
tert-butyl (E)-4-methoxybut-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-methoxybut-2-enoate is sourced from PubChem (CID 15545896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).