5-methylhepta-1,5-diene

C8H14 — CID 54049787

IUPAC5-methylhepta-1,5-diene
SMILESC=CCCC(C)=CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-5H,1,6-7H2,2-3H3
InChIKeyOJVSJOBJBMTKIW-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds3

About 5-methylhepta-1,5-diene

5-methylhepta-1,5-diene (PubChem CID 54049787) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 5-methylhepta-1,5-diene.

Molecular Properties

Compound Name5-methylhepta-1,5-diene
PubChem CID54049787
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name5-methylhepta-1,5-diene
SMILESC=CCCC(C)=CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-5H,1,6-7H2,2-3H3
InChIKeyOJVSJOBJBMTKIW-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-methylhepta-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 5-methylhepta-1,5-diene?
The IUPAC name of 5-methylhepta-1,5-diene (CID 54049787) is 5-methylhepta-1,5-diene.
What is the SMILES notation for 5-methylhepta-1,5-diene?
The canonical SMILES for 5-methylhepta-1,5-diene is C=CCCC(C)=CC.
What is the InChIKey of 5-methylhepta-1,5-diene?
The InChIKey is OJVSJOBJBMTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-5H,1,6-7H2,2-3H3.
What are the key properties of 5-methylhepta-1,5-diene?
5-methylhepta-1,5-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhepta-1,5-diene is sourced from PubChem (CID 54049787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).