1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene

C13H19I — CID 70994432

IUPAC1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene
SMILESCC/C=C\CCCC1=CC=C(I)CC1
InChIInChI=1S/C13H19I/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h3-4,8,10H,2,5-7,9,11H2,1H3/b4-3-
InChIKeyANSKBZNRXVHIIQ-ARJAWSKDSA-N
MW302.20 g/mol
LogP5.16
Rot. Bonds5

About 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene

1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene (PubChem CID 70994432) has the molecular formula C13H19I and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene
PubChem CID70994432
Molecular FormulaC13H19I
Molecular Weight302.20 g/mol
Exact Mass302.05
IUPAC Name1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene
SMILESCC/C=C\CCCC1=CC=C(I)CC1
InChIInChI=1S/C13H19I/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h3-4,8,10H,2,5-7,9,11H2,1H3/b4-3-
InChIKeyANSKBZNRXVHIIQ-ARJAWSKDSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.20
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene?
The IUPAC name of 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene (CID 70994432) is 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene.
What is the SMILES notation for 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene?
The canonical SMILES for 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene is CC/C=C\CCCC1=CC=C(I)CC1.
What is the InChIKey of 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene?
The InChIKey is ANSKBZNRXVHIIQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H19I/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h3-4,8,10H,2,5-7,9,11H2,1H3/b4-3-.
What are the key properties of 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene?
1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene has a molecular weight of 302.20 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-hept-4-enyl]-4-iodocyclohexa-1,3-diene is sourced from PubChem (CID 70994432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).