tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate

C18H26ClIO3 — CID 118012078

IUPACtert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate
SMILESC=C(/C=C(\C=C/CI)/C=C(\CCCCl)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C18H26ClIO3/c1-14(22-5)12-15(8-7-11-20)13-16(9-6-10-19)17(21)23-18(2,3)4/h7-8,12-13H,1,6,9-11H2,2-5H3/b8-7-,15-12+,16-13+
InChIKeyMTSAMAHNPFJSCF-WKNAMRQGSA-N
MW452.76 g/mol
LogP5.35
Rot. Bonds9

About tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate

tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate (PubChem CID 118012078) has the molecular formula C18H26ClIO3 and a molecular weight of 452.76 g/mol. Its IUPAC name is tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate
PubChem CID118012078
Molecular FormulaC18H26ClIO3
Molecular Weight452.76 g/mol
Exact Mass452.06
IUPAC Nametert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate
SMILESC=C(/C=C(\C=C/CI)/C=C(\CCCCl)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C18H26ClIO3/c1-14(22-5)12-15(8-7-11-20)13-16(9-6-10-19)17(21)23-18(2,3)4/h7-8,12-13H,1,6,9-11H2,2-5H3/b8-7-,15-12+,16-13+
InChIKeyMTSAMAHNPFJSCF-WKNAMRQGSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate?
The IUPAC name of tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate (CID 118012078) is tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate.
What is the SMILES notation for tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate?
The canonical SMILES for tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate is C=C(/C=C(\C=C/CI)/C=C(\CCCCl)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate?
The InChIKey is MTSAMAHNPFJSCF-WKNAMRQGSA-N. The full InChI is InChI=1S/C18H26ClIO3/c1-14(22-5)12-15(8-7-11-20)13-16(9-6-10-19)17(21)23-18(2,3)4/h7-8,12-13H,1,6,9-11H2,2-5H3/b8-7-,15-12+,16-13+.
What are the key properties of tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate?
tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate has a molecular weight of 452.76 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate is sourced from PubChem (CID 118012078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).