tert-butyl 6-iodo-3-methylhex-2-enoate

C11H19IO2 — CID 71320700

IUPACtert-butyl 6-iodo-3-methylhex-2-enoate
SMILESCC(=CC(=O)OC(C)(C)C)CCCI
InChIInChI=1S/C11H19IO2/c1-9(6-5-7-12)8-10(13)14-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyVGLDFNJSRQTDKO-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 6-iodo-3-methylhex-2-enoate

tert-butyl 6-iodo-3-methylhex-2-enoate (PubChem CID 71320700) has the molecular formula C11H19IO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is tert-butyl 6-iodo-3-methylhex-2-enoate.

Molecular Properties

Compound Nametert-butyl 6-iodo-3-methylhex-2-enoate
PubChem CID71320700
Molecular FormulaC11H19IO2
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nametert-butyl 6-iodo-3-methylhex-2-enoate
SMILESCC(=CC(=O)OC(C)(C)C)CCCI
InChIInChI=1S/C11H19IO2/c1-9(6-5-7-12)8-10(13)14-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyVGLDFNJSRQTDKO-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.49
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 7-iodo-3-(4-iodobutyl)hept-2-enoate
CID 10390934
tert-butyl 10-iododecanoate
CID 139600441
methyl (Z)-3-methyloct-2-enoate
CID 14332772
6-iodohexan-2-one
CID 11390494
tert-butyl 4-iodobut-2-enoate
CID 86037302
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
methyl (Z)-6-bromo-3-methylhex-2-enoate
CID 11333510
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl 3-aminohex-2-enoate
CID 86021174
tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
CID 18379383
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-iodo-3-methylhex-2-enoate?
The IUPAC name of tert-butyl 6-iodo-3-methylhex-2-enoate (CID 71320700) is tert-butyl 6-iodo-3-methylhex-2-enoate.
What is the SMILES notation for tert-butyl 6-iodo-3-methylhex-2-enoate?
The canonical SMILES for tert-butyl 6-iodo-3-methylhex-2-enoate is CC(=CC(=O)OC(C)(C)C)CCCI.
What is the InChIKey of tert-butyl 6-iodo-3-methylhex-2-enoate?
The InChIKey is VGLDFNJSRQTDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO2/c1-9(6-5-7-12)8-10(13)14-11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 6-iodo-3-methylhex-2-enoate?
tert-butyl 6-iodo-3-methylhex-2-enoate has a molecular weight of 310.18 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-iodo-3-methylhex-2-enoate is sourced from PubChem (CID 71320700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).