4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate

C12H15IO4 — CID 66596144

IUPAC4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1(I)CC2CCC1C2
InChIInChI=1S/C12H15IO4/c1-16-10(14)4-5-11(15)17-12(13)7-8-2-3-9(12)6-8/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+
InChIKeyRNYMTDFERIXBIU-SNAWJCMRSA-N
MW350.15 g/mol
LogP2.21
Rot. Bonds3

About 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate

4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate (PubChem CID 66596144) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate
PubChem CID66596144
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Name4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1(I)CC2CCC1C2
InChIInChI=1S/C12H15IO4/c1-16-10(14)4-5-11(15)17-12(13)7-8-2-3-9(12)6-8/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+
InChIKeyRNYMTDFERIXBIU-SNAWJCMRSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate (CID 66596144) is 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC1(I)CC2CCC1C2.
What is the InChIKey of 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is RNYMTDFERIXBIU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15IO4/c1-16-10(14)4-5-11(15)17-12(13)7-8-2-3-9(12)6-8/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate?
4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 350.15 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 66596144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).