1-butyl-6-iodocyclohepta-1,3,5-triene

C11H15I — CID 12752699

IUPAC1-butyl-6-iodocyclohepta-1,3,5-triene
SMILESCCCCC1=CC=CC=C(I)C1
InChIInChI=1S/C11H15I/c1-2-3-6-10-7-4-5-8-11(12)9-10/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyCDUUDDHQYJGHHZ-UHFFFAOYSA-N
MW274.14 g/mol
LogP4.38
Rot. Bonds3

About 1-butyl-6-iodocyclohepta-1,3,5-triene

1-butyl-6-iodocyclohepta-1,3,5-triene (PubChem CID 12752699) has the molecular formula C11H15I and a molecular weight of 274.14 g/mol. Its IUPAC name is 1-butyl-6-iodocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-butyl-6-iodocyclohepta-1,3,5-triene
PubChem CID12752699
Molecular FormulaC11H15I
Molecular Weight274.14 g/mol
Exact Mass274.02
IUPAC Name1-butyl-6-iodocyclohepta-1,3,5-triene
SMILESCCCCC1=CC=CC=C(I)C1
InChIInChI=1S/C11H15I/c1-2-3-6-10-7-4-5-8-11(12)9-10/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyCDUUDDHQYJGHHZ-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Ethylidenecycloheptene
CID 564542
n-Butyl cyclopentadiene
CID 102598
2-Methyl-1,3-decadiene
CID 12397156
3-Methylenecycloheptene
CID 564537
1-[(E)-2-iodoethenyl]cyclohexene
CID 10879043
1-Methylcyclohepta-1,3-diene
CID 12394846
1-Iodo-6-prop-2-enylcyclohepta-1,3,5-triene
CID 13382533
(E)-5-methylidenetridec-6-ene
CID 10976379
(E)-4-methylidenenon-2-ene
CID 11263526
1-Ethenylcyclohept-1-ene
CID 12682062
1-Propyl-1,3-cyclohexadiene
CID 14290328
Butyl-cycloheptadiene
CID 14789694

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-iodocyclohepta-1,3,5-triene?
The IUPAC name of 1-butyl-6-iodocyclohepta-1,3,5-triene (CID 12752699) is 1-butyl-6-iodocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-butyl-6-iodocyclohepta-1,3,5-triene?
The canonical SMILES for 1-butyl-6-iodocyclohepta-1,3,5-triene is CCCCC1=CC=CC=C(I)C1.
What is the InChIKey of 1-butyl-6-iodocyclohepta-1,3,5-triene?
The InChIKey is CDUUDDHQYJGHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15I/c1-2-3-6-10-7-4-5-8-11(12)9-10/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 1-butyl-6-iodocyclohepta-1,3,5-triene?
1-butyl-6-iodocyclohepta-1,3,5-triene has a molecular weight of 274.14 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-iodocyclohepta-1,3,5-triene is sourced from PubChem (CID 12752699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).