ethyl 4-iodo-2-methylidenebutanoate

C7H11IO2 — CID 14468514

IUPACethyl 4-iodo-2-methylidenebutanoate
SMILESC=C(CCI)C(=O)OCC
InChIInChI=1S/C7H11IO2/c1-3-10-7(9)6(2)4-5-8/h2-5H2,1H3
InChIKeyDIBMSAPAWXSUPP-UHFFFAOYSA-N
MW254.07 g/mol
LogP1.93
Rot. Bonds4

About ethyl 4-iodo-2-methylidenebutanoate

ethyl 4-iodo-2-methylidenebutanoate (PubChem CID 14468514) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is ethyl 4-iodo-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-iodo-2-methylidenebutanoate
PubChem CID14468514
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Nameethyl 4-iodo-2-methylidenebutanoate
SMILESC=C(CCI)C(=O)OCC
InChIInChI=1S/C7H11IO2/c1-3-10-7(9)6(2)4-5-8/h2-5H2,1H3
InChIKeyDIBMSAPAWXSUPP-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.93
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

Ethyl 2-methylidenebutanoate
CID 291416
Butanoic acid, 2-methylene-, methyl ester
CID 75120
3-Methyl-3-buten-1-yl 2-methyl-2-propenoate
CID 10558828
Butanoic acid, 2-methylene-, 2-methyl-2-propen-1-yl ester
CID 105647
Butanoic acid, 2-methylene-, 2-methylpropyl ester
CID 105514
Butanoic acid, 3-methyl-2-methylene-, ethyl ester
CID 11977343
Ethyl 2-ethylbuta-2,3-dienoate
CID 12869309
2-Iodoethyl 2-methylprop-2-enoate
CID 12931963
Ethyl vinyl acrylate
CID 17827951
Athylketencarbonsaure-athylester
CID 44721086
Ethylac-ryloylacetate
CID 53726565
Ethyl 3,4-difluoro-2-methylidenebutanoate
CID 19901898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-2-methylidenebutanoate?
The IUPAC name of ethyl 4-iodo-2-methylidenebutanoate (CID 14468514) is ethyl 4-iodo-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-iodo-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-iodo-2-methylidenebutanoate is C=C(CCI)C(=O)OCC.
What is the InChIKey of ethyl 4-iodo-2-methylidenebutanoate?
The InChIKey is DIBMSAPAWXSUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO2/c1-3-10-7(9)6(2)4-5-8/h2-5H2,1H3.
What are the key properties of ethyl 4-iodo-2-methylidenebutanoate?
ethyl 4-iodo-2-methylidenebutanoate has a molecular weight of 254.07 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-2-methylidenebutanoate is sourced from PubChem (CID 14468514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).