5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene

C13H17I — CID 89170181

IUPAC5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene
SMILESCC/C=C(I)\C=C(/C)C1C=CC=CC1
InChIInChI=1S/C13H17I/c1-3-7-13(14)10-11(2)12-8-5-4-6-9-12/h4-8,10,12H,3,9H2,1-2H3/b11-10+,13-7+
InChIKeyZBIGWIZRBCVRMM-DTICODAZSA-N
MW300.18 g/mol
LogP4.79
Rot. Bonds3

About 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene

5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene (PubChem CID 89170181) has the molecular formula C13H17I and a molecular weight of 300.18 g/mol. Its IUPAC name is 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene
PubChem CID89170181
Molecular FormulaC13H17I
Molecular Weight300.18 g/mol
Exact Mass300.04
IUPAC Name5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene
SMILESCC/C=C(I)\C=C(/C)C1C=CC=CC1
InChIInChI=1S/C13H17I/c1-3-7-13(14)10-11(2)12-8-5-4-6-9-12/h4-8,10,12H,3,9H2,1-2H3/b11-10+,13-7+
InChIKeyZBIGWIZRBCVRMM-DTICODAZSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 54.79
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 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene (CID 89170181) is 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene is CC/C=C(I)\C=C(/C)C1C=CC=CC1.
What is the InChIKey of 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene?
The InChIKey is ZBIGWIZRBCVRMM-DTICODAZSA-N. The full InChI is InChI=1S/C13H17I/c1-3-7-13(14)10-11(2)12-8-5-4-6-9-12/h4-8,10,12H,3,9H2,1-2H3/b11-10+,13-7+.
What are the key properties of 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene?
5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene has a molecular weight of 300.18 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 89170181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).