3-methylpenta-1,3-diene

C6H10 — CID 20682

IUPAC3-methylpenta-1,3-diene
SMILESC=CC(C)=CC
InChIInChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3
InChIKeyBOGRNZQRTNVZCZ-UHFFFAOYSA-N
MW82.15 g/mol
LogP2.14
Rot. Bonds1

About 3-methylpenta-1,3-diene

3-methylpenta-1,3-diene (PubChem CID 20682) has the molecular formula C6H10 and a molecular weight of 82.15 g/mol. Its IUPAC name is 3-methylpenta-1,3-diene.

Molecular Properties

Compound Name3-methylpenta-1,3-diene
PubChem CID20682
Molecular FormulaC6H10
Molecular Weight82.15 g/mol
Exact Mass82.08
IUPAC Name3-methylpenta-1,3-diene
SMILESC=CC(C)=CC
InChIInChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3
InChIKeyBOGRNZQRTNVZCZ-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methylpenta-1,3-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 3-methylpenta-1,3-diene?
The IUPAC name of 3-methylpenta-1,3-diene (CID 20682) is 3-methylpenta-1,3-diene.
What is the SMILES notation for 3-methylpenta-1,3-diene?
The canonical SMILES for 3-methylpenta-1,3-diene is C=CC(C)=CC.
What is the InChIKey of 3-methylpenta-1,3-diene?
The InChIKey is BOGRNZQRTNVZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3.
What are the key properties of 3-methylpenta-1,3-diene?
3-methylpenta-1,3-diene has a molecular weight of 82.15 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-1,3-diene is sourced from PubChem (CID 20682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).