(1E,3E)-1-iodo-5-methylhexa-1,3-diene

C7H11I — CID 88539318

IUPAC(1E,3E)-1-iodo-5-methylhexa-1,3-diene
SMILESCC(C)/C=C/C=C/I
InChIInChI=1S/C7H11I/c1-7(2)5-3-4-6-8/h3-7H,1-2H3/b5-3+,6-4+
InChIKeyKMBLRUSCLSMSDN-GGWOSOGESA-N
MW222.07 g/mol
LogP3.15
Rot. Bonds2

About (1E,3E)-1-iodo-5-methylhexa-1,3-diene

(1E,3E)-1-iodo-5-methylhexa-1,3-diene (PubChem CID 88539318) has the molecular formula C7H11I and a molecular weight of 222.07 g/mol. Its IUPAC name is (1E,3E)-1-iodo-5-methylhexa-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-iodo-5-methylhexa-1,3-diene
PubChem CID88539318
Molecular FormulaC7H11I
Molecular Weight222.07 g/mol
Exact Mass221.99
IUPAC Name(1E,3E)-1-iodo-5-methylhexa-1,3-diene
SMILESCC(C)/C=C/C=C/I
InChIInChI=1S/C7H11I/c1-7(2)5-3-4-6-8/h3-7H,1-2H3/b5-3+,6-4+
InChIKeyKMBLRUSCLSMSDN-GGWOSOGESA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-iodo-5-methylhexa-1,3-diene?
The IUPAC name of (1E,3E)-1-iodo-5-methylhexa-1,3-diene (CID 88539318) is (1E,3E)-1-iodo-5-methylhexa-1,3-diene.
What is the SMILES notation for (1E,3E)-1-iodo-5-methylhexa-1,3-diene?
The canonical SMILES for (1E,3E)-1-iodo-5-methylhexa-1,3-diene is CC(C)/C=C/C=C/I.
What is the InChIKey of (1E,3E)-1-iodo-5-methylhexa-1,3-diene?
The InChIKey is KMBLRUSCLSMSDN-GGWOSOGESA-N. The full InChI is InChI=1S/C7H11I/c1-7(2)5-3-4-6-8/h3-7H,1-2H3/b5-3+,6-4+.
What are the key properties of (1E,3E)-1-iodo-5-methylhexa-1,3-diene?
(1E,3E)-1-iodo-5-methylhexa-1,3-diene has a molecular weight of 222.07 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-iodo-5-methylhexa-1,3-diene is sourced from PubChem (CID 88539318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).