octa-1,7-diene

C8H14 — CID 19460

IUPACocta-1,7-diene
SMILESC=CCCCCC=C
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
InChIKeyXWJBRBSPAODJER-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds5

About octa-1,7-diene

octa-1,7-diene (PubChem CID 19460) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is octa-1,7-diene.

Molecular Properties

Compound Nameocta-1,7-diene
PubChem CID19460
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Nameocta-1,7-diene
SMILESC=CCCCCC=C
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
InChIKeyXWJBRBSPAODJER-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Hexene
CID 11597
1-Octene
CID 8125
1-Heptene
CID 11610
1,5-Hexadiene
CID 11598
1,9-Decadiene
CID 15439
1,8-Nonadiene
CID 78612
1,6-Heptadiene
CID 16968
1,11-Dodecadiene
CID 22170
1,12-Tridecadiene
CID 30874
Tetradeca-1,13-diene
CID 30875
1,10-Undecadiene
CID 139543
6-Methyl-1,6-heptadiene
CID 534918

Frequently Asked Questions

What is the IUPAC name of octa-1,7-diene?
The IUPAC name of octa-1,7-diene (CID 19460) is octa-1,7-diene.
What is the SMILES notation for octa-1,7-diene?
The canonical SMILES for octa-1,7-diene is C=CCCCCC=C.
What is the InChIKey of octa-1,7-diene?
The InChIKey is XWJBRBSPAODJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2.
What are the key properties of octa-1,7-diene?
octa-1,7-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,7-diene is sourced from PubChem (CID 19460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).