(3E)-3-(iodomethyl)hexa-1,3,5-triene

C7H9I — CID 142115416

IUPAC(3E)-3-(iodomethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CI
InChIInChI=1S/C7H9I/c1-3-5-7(4-2)6-8/h3-5H,1-2,6H2/b7-5+
InChIKeyOCCMPUKGMSSNGK-FNORWQNLSA-N
MW220.05 g/mol
LogP2.72
Rot. Bonds3

About (3E)-3-(iodomethyl)hexa-1,3,5-triene

(3E)-3-(iodomethyl)hexa-1,3,5-triene (PubChem CID 142115416) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is (3E)-3-(iodomethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(iodomethyl)hexa-1,3,5-triene
PubChem CID142115416
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name(3E)-3-(iodomethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CI
InChIInChI=1S/C7H9I/c1-3-5-7(4-2)6-8/h3-5H,1-2,6H2/b7-5+
InChIKeyOCCMPUKGMSSNGK-FNORWQNLSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
acetylene;(2E)-2-ethenylpenta-2,4-dien-1-amine
CID 142262554
(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular nitrogen
CID 153376117
(3Z)-4-ethenyl-7-iodoocta-1,3-diene
CID 142018025
(4Z)-4-ethenylhepta-4,6-dienoyl chloride
CID 143083142
(3Z)-4-ethenyl-7-fluorohepta-1,3-diene
CID 143712076
ethane;(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular hydrogen
CID 144901462
(3Z)-4-ethenyl-6-methylocta-1,3,7-triene
CID 145342446
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
(3Z,7E)-4-ethenylnona-1,3,7-triene
CID 144915072

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(iodomethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(iodomethyl)hexa-1,3,5-triene (CID 142115416) is (3E)-3-(iodomethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(iodomethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(iodomethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)CI.
What is the InChIKey of (3E)-3-(iodomethyl)hexa-1,3,5-triene?
The InChIKey is OCCMPUKGMSSNGK-FNORWQNLSA-N. The full InChI is InChI=1S/C7H9I/c1-3-5-7(4-2)6-8/h3-5H,1-2,6H2/b7-5+.
What are the key properties of (3E)-3-(iodomethyl)hexa-1,3,5-triene?
(3E)-3-(iodomethyl)hexa-1,3,5-triene has a molecular weight of 220.05 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(iodomethyl)hexa-1,3,5-triene is sourced from PubChem (CID 142115416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).