1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene

C13H19I — CID 70258127

IUPAC1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene
SMILESCC1=C(/C(C)=C/CC(C)I)CCC=C1
InChIInChI=1S/C13H19I/c1-10-6-4-5-7-13(10)11(2)8-9-12(3)14/h4,6,8,12H,5,7,9H2,1-3H3/b11-8+
InChIKeyJBUXOCUXOBQDMT-DHZHZOJOSA-N
MW302.20 g/mol
LogP4.81
Rot. Bonds3

About 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene

1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene (PubChem CID 70258127) has the molecular formula C13H19I and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene
PubChem CID70258127
Molecular FormulaC13H19I
Molecular Weight302.20 g/mol
Exact Mass302.05
IUPAC Name1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene
SMILESCC1=C(/C(C)=C/CC(C)I)CCC=C1
InChIInChI=1S/C13H19I/c1-10-6-4-5-7-13(10)11(2)8-9-12(3)14/h4,6,8,12H,5,7,9H2,1-3H3/b11-8+
InChIKeyJBUXOCUXOBQDMT-DHZHZOJOSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene?
The IUPAC name of 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene (CID 70258127) is 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene is CC1=C(/C(C)=C/CC(C)I)CCC=C1.
What is the InChIKey of 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene?
The InChIKey is JBUXOCUXOBQDMT-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H19I/c1-10-6-4-5-7-13(10)11(2)8-9-12(3)14/h4,6,8,12H,5,7,9H2,1-3H3/b11-8+.
What are the key properties of 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene?
1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene has a molecular weight of 302.20 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-iodohex-2-en-2-yl]-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70258127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).