6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene

C11H13I — CID 88891827

IUPAC6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene
SMILESCC1=CC(/C=C\C=C/I)CC=C1
InChIInChI=1S/C11H13I/c1-10-5-4-7-11(9-10)6-2-3-8-12/h2-6,8-9,11H,7H2,1H3/b6-2-,8-3-
InChIKeyOTZXBEAEBROKSM-QSPCKEPBSA-N
MW272.13 g/mol
LogP4.01
Rot. Bonds2

About 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene

6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene (PubChem CID 88891827) has the molecular formula C11H13I and a molecular weight of 272.13 g/mol. Its IUPAC name is 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene
PubChem CID88891827
Molecular FormulaC11H13I
Molecular Weight272.13 g/mol
Exact Mass272.01
IUPAC Name6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene
SMILESCC1=CC(/C=C\C=C/I)CC=C1
InChIInChI=1S/C11H13I/c1-10-5-4-7-11(9-10)6-2-3-8-12/h2-6,8-9,11H,7H2,1H3/b6-2-,8-3-
InChIKeyOTZXBEAEBROKSM-QSPCKEPBSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 54.01
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 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene?
The IUPAC name of 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene (CID 88891827) is 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene is CC1=CC(/C=C\C=C/I)CC=C1.
What is the InChIKey of 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene?
The InChIKey is OTZXBEAEBROKSM-QSPCKEPBSA-N. The full InChI is InChI=1S/C11H13I/c1-10-5-4-7-11(9-10)6-2-3-8-12/h2-6,8-9,11H,7H2,1H3/b6-2-,8-3-.
What are the key properties of 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene?
6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene has a molecular weight of 272.13 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,3Z)-4-iodobuta-1,3-dienyl]-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 88891827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).