hepta-1,6-diene

C7H12 — CID 16968

IUPAChepta-1,6-diene
SMILESC=CCCCC=C
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2
InChIKeyGEAWFZNTIFJMHR-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds4

About hepta-1,6-diene

hepta-1,6-diene (PubChem CID 16968) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is hepta-1,6-diene.

Molecular Properties

Compound Namehepta-1,6-diene
PubChem CID16968
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Namehepta-1,6-diene
SMILESC=CCCCC=C
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2
InChIKeyGEAWFZNTIFJMHR-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-diene?
The IUPAC name of hepta-1,6-diene (CID 16968) is hepta-1,6-diene.
What is the SMILES notation for hepta-1,6-diene?
The canonical SMILES for hepta-1,6-diene is C=CCCCC=C.
What is the InChIKey of hepta-1,6-diene?
The InChIKey is GEAWFZNTIFJMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2.
What are the key properties of hepta-1,6-diene?
hepta-1,6-diene has a molecular weight of 96.17 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-diene is sourced from PubChem (CID 16968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).