tert-butyl 4-iodobut-2-enoate

C8H13IO2 — CID 86037302

IUPACtert-butyl 4-iodobut-2-enoate
SMILESCC(C)(C)OC(=O)C=CCI
InChIInChI=1S/C8H13IO2/c1-8(2,3)11-7(10)5-4-6-9/h4-5H,6H2,1-3H3
InChIKeyLPQQPYMMKYZEQJ-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-iodobut-2-enoate

tert-butyl 4-iodobut-2-enoate (PubChem CID 86037302) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is tert-butyl 4-iodobut-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-iodobut-2-enoate
PubChem CID86037302
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Nametert-butyl 4-iodobut-2-enoate
SMILESCC(C)(C)OC(=O)C=CCI
InChIInChI=1S/C8H13IO2/c1-8(2,3)11-7(10)5-4-6-9/h4-5H,6H2,1-3H3
InChIKeyLPQQPYMMKYZEQJ-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
tert-butyl (E)-4-propanoyloxybut-2-enoate
CID 15402795
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
tert-butyl dec-2-enoate
CID 71411738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodobut-2-enoate?
The IUPAC name of tert-butyl 4-iodobut-2-enoate (CID 86037302) is tert-butyl 4-iodobut-2-enoate.
What is the SMILES notation for tert-butyl 4-iodobut-2-enoate?
The canonical SMILES for tert-butyl 4-iodobut-2-enoate is CC(C)(C)OC(=O)C=CCI.
What is the InChIKey of tert-butyl 4-iodobut-2-enoate?
The InChIKey is LPQQPYMMKYZEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-8(2,3)11-7(10)5-4-6-9/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 4-iodobut-2-enoate?
tert-butyl 4-iodobut-2-enoate has a molecular weight of 268.09 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodobut-2-enoate is sourced from PubChem (CID 86037302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).