hepta-1,2,6-triene

C7H10 — CID 12539503

IUPAChepta-1,2,6-triene
SMILESC=C=CCCC=C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h3,6H,1-2,5,7H2
InChIKeyPZQPNKXNFGIBHF-UHFFFAOYSA-N
MW94.16 g/mol
LogP2.29
Rot. Bonds3

About hepta-1,2,6-triene

hepta-1,2,6-triene (PubChem CID 12539503) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is hepta-1,2,6-triene.

Molecular Properties

Compound Namehepta-1,2,6-triene
PubChem CID12539503
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Namehepta-1,2,6-triene
SMILESC=C=CCCC=C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h3,6H,1-2,5,7H2
InChIKeyPZQPNKXNFGIBHF-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 52.29
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-Pentene
CID 8004
1-Hexene
CID 11597
1-Heptene
CID 11610
1-Butene
CID 7844
1,5-Hexadiene
CID 11598
1,7-Octadiene
CID 19460
1,4-Pentadiene
CID 11587
2-Methyl-1,4-pentadiene
CID 12987
1,6-Heptadiene
CID 16968
5-Iodopent-1-ene
CID 10987172
1-Hexene, 6-fluoro-
CID 9761
1-Pentene, 5-fluoro-
CID 67891

Frequently Asked Questions

What is the IUPAC name of hepta-1,2,6-triene?
The IUPAC name of hepta-1,2,6-triene (CID 12539503) is hepta-1,2,6-triene.
What is the SMILES notation for hepta-1,2,6-triene?
The canonical SMILES for hepta-1,2,6-triene is C=C=CCCC=C.
What is the InChIKey of hepta-1,2,6-triene?
The InChIKey is PZQPNKXNFGIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10/c1-3-5-7-6-4-2/h3,6H,1-2,5,7H2.
What are the key properties of hepta-1,2,6-triene?
hepta-1,2,6-triene has a molecular weight of 94.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,2,6-triene is sourced from PubChem (CID 12539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).