tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate

C15H26I2O2 — CID 10390934

IUPACtert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCCCI)CCCCI
InChIInChI=1S/C15H26I2O2/c1-15(2,3)19-14(18)12-13(8-4-6-10-16)9-5-7-11-17/h12H,4-11H2,1-3H3
InChIKeyMBLBUKSSYQGKJY-UHFFFAOYSA-N
MW492.18 g/mol
LogP5.47
Rot. Bonds9

About tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate

tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate (PubChem CID 10390934) has the molecular formula C15H26I2O2 and a molecular weight of 492.18 g/mol. Its IUPAC name is tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate.

Molecular Properties

Compound Nametert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate
PubChem CID10390934
Molecular FormulaC15H26I2O2
Molecular Weight492.18 g/mol
Exact Mass492.00
IUPAC Nametert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCCCI)CCCCI
InChIInChI=1S/C15H26I2O2/c1-15(2,3)19-14(18)12-13(8-4-6-10-16)9-5-7-11-17/h12H,4-11H2,1-3H3
InChIKeyMBLBUKSSYQGKJY-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.18
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate?
The IUPAC name of tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate (CID 10390934) is tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate.
What is the SMILES notation for tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate?
The canonical SMILES for tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate is CC(C)(C)OC(=O)C=C(CCCCI)CCCCI.
What is the InChIKey of tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate?
The InChIKey is MBLBUKSSYQGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26I2O2/c1-15(2,3)19-14(18)12-13(8-4-6-10-16)9-5-7-11-17/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate?
tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate has a molecular weight of 492.18 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate is sourced from PubChem (CID 10390934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).