hexa-1,4-diene

C6H10 — CID 11599

IUPAChexa-1,4-diene
SMILESC=CCC=CC
InChIInChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3
InChIKeyPRBHEGAFLDMLAL-UHFFFAOYSA-N
MW82.15 g/mol
LogP2.14
Rot. Bonds2

About hexa-1,4-diene

hexa-1,4-diene (PubChem CID 11599) has the molecular formula C6H10 and a molecular weight of 82.15 g/mol. Its IUPAC name is hexa-1,4-diene.

Molecular Properties

Compound Namehexa-1,4-diene
PubChem CID11599
Molecular FormulaC6H10
Molecular Weight82.15 g/mol
Exact Mass82.08
IUPAC Namehexa-1,4-diene
SMILESC=CCC=CC
InChIInChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3
InChIKeyPRBHEGAFLDMLAL-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexa-1,4-diene?
The IUPAC name of hexa-1,4-diene (CID 11599) is hexa-1,4-diene.
What is the SMILES notation for hexa-1,4-diene?
The canonical SMILES for hexa-1,4-diene is C=CCC=CC.
What is the InChIKey of hexa-1,4-diene?
The InChIKey is PRBHEGAFLDMLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3.
What are the key properties of hexa-1,4-diene?
hexa-1,4-diene has a molecular weight of 82.15 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,4-diene is sourced from PubChem (CID 11599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).