tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate

C22H35BrO3 — CID 19973247

IUPACtert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate
SMILESCC(C)(C)OC(=O)CC(=O)CC/C=C/C/C=C/C/C=C/CCCCCBr
InChIInChI=1S/C22H35BrO3/c1-22(2,3)26-21(25)19-20(24)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23/h5-8,11,13H,4,9-10,12,14-19H2,1-3H3/b7-5+,8-6+,13-11+
InChIKeyKMUUBFARWPFBQO-JUGSPUCNSA-N
MW427.40 g/mol
LogP6.00
Rot. Bonds16

About tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate

tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate (PubChem CID 19973247) has the molecular formula C22H35BrO3 and a molecular weight of 427.40 g/mol. Its IUPAC name is tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate.

Molecular Properties

Compound Nametert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate
PubChem CID19973247
Molecular FormulaC22H35BrO3
Molecular Weight427.40 g/mol
Exact Mass426.18
IUPAC Nametert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate
SMILESCC(C)(C)OC(=O)CC(=O)CC/C=C/C/C=C/C/C=C/CCCCCBr
InChIInChI=1S/C22H35BrO3/c1-22(2,3)26-21(25)19-20(24)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23/h5-8,11,13H,4,9-10,12,14-19H2,1-3H3/b7-5+,8-6+,13-11+
InChIKeyKMUUBFARWPFBQO-JUGSPUCNSA-N
XLogP6.00
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity470

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate?
The IUPAC name of tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate (CID 19973247) is tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate.
What is the SMILES notation for tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate?
The canonical SMILES for tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate is CC(C)(C)OC(=O)CC(=O)CC/C=C/C/C=C/C/C=C/CCCCCBr.
What is the InChIKey of tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate?
The InChIKey is KMUUBFARWPFBQO-JUGSPUCNSA-N. The full InChI is InChI=1S/C22H35BrO3/c1-22(2,3)26-21(25)19-20(24)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23/h5-8,11,13H,4,9-10,12,14-19H2,1-3H3/b7-5+,8-6+,13-11+.
What are the key properties of tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate?
tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate has a molecular weight of 427.40 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6E,9E,12E)-18-bromo-3-oxooctadeca-6,9,12-trienoate is sourced from PubChem (CID 19973247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).