4-methylidenehepta-1,5-diene

C8H12 — CID 76553064

IUPAC4-methylidenehepta-1,5-diene
SMILESC=CCC(=C)C=CC
InChIInChI=1S/C8H12/c1-4-6-8(3)7-5-2/h4-5,7H,1,3,6H2,2H3
InChIKeyAGESRJGCXYAYON-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds3

About 4-methylidenehepta-1,5-diene

4-methylidenehepta-1,5-diene (PubChem CID 76553064) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 4-methylidenehepta-1,5-diene.

Molecular Properties

Compound Name4-methylidenehepta-1,5-diene
PubChem CID76553064
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name4-methylidenehepta-1,5-diene
SMILESC=CCC(=C)C=CC
InChIInChI=1S/C8H12/c1-4-6-8(3)7-5-2/h4-5,7H,1,3,6H2,2H3
InChIKeyAGESRJGCXYAYON-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-methylidenehepta-1,5-diene 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 4-methylidenehepta-1,5-diene?
The IUPAC name of 4-methylidenehepta-1,5-diene (CID 76553064) is 4-methylidenehepta-1,5-diene.
What is the SMILES notation for 4-methylidenehepta-1,5-diene?
The canonical SMILES for 4-methylidenehepta-1,5-diene is C=CCC(=C)C=CC.
What is the InChIKey of 4-methylidenehepta-1,5-diene?
The InChIKey is AGESRJGCXYAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-8(3)7-5-2/h4-5,7H,1,3,6H2,2H3.
What are the key properties of 4-methylidenehepta-1,5-diene?
4-methylidenehepta-1,5-diene has a molecular weight of 108.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenehepta-1,5-diene is sourced from PubChem (CID 76553064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).