1-iodo-3-methylocta-1,2,7-triene

C9H13I — CID 71396037

IUPAC1-iodo-3-methylocta-1,2,7-triene
SMILESC=CCCCC(C)=C=CI
InChIInChI=1S/C9H13I/c1-3-4-5-6-9(2)7-8-10/h3,8H,1,4-6H2,2H3
InChIKeySNCFSFYWLXAMOT-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.84
Rot. Bonds4

About 1-iodo-3-methylocta-1,2,7-triene

1-iodo-3-methylocta-1,2,7-triene (PubChem CID 71396037) has the molecular formula C9H13I and a molecular weight of 248.11 g/mol. Its IUPAC name is 1-iodo-3-methylocta-1,2,7-triene.

Molecular Properties

Compound Name1-iodo-3-methylocta-1,2,7-triene
PubChem CID71396037
Molecular FormulaC9H13I
Molecular Weight248.11 g/mol
Exact Mass248.01
IUPAC Name1-iodo-3-methylocta-1,2,7-triene
SMILESC=CCCCC(C)=C=CI
InChIInChI=1S/C9H13I/c1-3-4-5-6-9(2)7-8-10/h3,8H,1,4-6H2,2H3
InChIKeySNCFSFYWLXAMOT-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.84
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'}

Analyze 1-iodo-3-methylocta-1,2,7-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methylocta-1,2,7-triene?
The IUPAC name of 1-iodo-3-methylocta-1,2,7-triene (CID 71396037) is 1-iodo-3-methylocta-1,2,7-triene.
What is the SMILES notation for 1-iodo-3-methylocta-1,2,7-triene?
The canonical SMILES for 1-iodo-3-methylocta-1,2,7-triene is C=CCCCC(C)=C=CI.
What is the InChIKey of 1-iodo-3-methylocta-1,2,7-triene?
The InChIKey is SNCFSFYWLXAMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13I/c1-3-4-5-6-9(2)7-8-10/h3,8H,1,4-6H2,2H3.
What are the key properties of 1-iodo-3-methylocta-1,2,7-triene?
1-iodo-3-methylocta-1,2,7-triene has a molecular weight of 248.11 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylocta-1,2,7-triene is sourced from PubChem (CID 71396037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).