cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene

C12H16 — CID 157104074

IUPACcyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene
SMILESC1=CCC=C1.C=C/C=C/CC=C
InChIInChI=1S/C7H10.C5H6/c1-3-5-7-6-4-2;1-2-4-5-3-1/h3-5,7H,1-2,6H2;1-4H,5H2/b7-5+;
InChIKeyAGCIASPGFJTKAV-GZOLSCHFSA-N
MW160.26 g/mol
LogP3.81
Rot. Bonds3

About cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene

cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene (PubChem CID 157104074) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene
PubChem CID157104074
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Namecyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene
SMILESC1=CCC=C1.C=C/C=C/CC=C
InChIInChI=1S/C7H10.C5H6/c1-3-5-7-6-4-2;1-2-4-5-3-1/h3-5,7H,1-2,6H2;1-4H,5H2/b7-5+;
InChIKeyAGCIASPGFJTKAV-GZOLSCHFSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclohepta-1,3,5-triene;(3Z)-penta-1,3-diene
CID 164866852
cyclopenta-1,3-diene;prop-1-ene
CID 21266721
ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine
CID 144980636
bis(cyclopenta-1,3-diene);octa-1,5-diene
CID 173396653
cyclopenta-1,3-diene
CID 159248657
N-prop-2-enylpenta-2,4-dien-1-amine
CID 54219064
sodium cyclopenta-1,3-diene
CID 19606718
potassium cyclopenta-1,3-diene
CID 22494929
cyclopenta-1,3-diene;scandium
CID 158619793
bis(cyclopenta-1,3-diene);hydrobromide
CID 173376640
chromium;cyclopenta-1,3-diene
CID 158699246
(1E,3Z,5E)-cyclododeca-1,3,5,8,10-pentaene
CID 173030962

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene?
The IUPAC name of cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene (CID 157104074) is cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene.
What is the SMILES notation for cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene?
The canonical SMILES for cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene is C1=CCC=C1.C=C/C=C/CC=C.
What is the InChIKey of cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene?
The InChIKey is AGCIASPGFJTKAV-GZOLSCHFSA-N. The full InChI is InChI=1S/C7H10.C5H6/c1-3-5-7-6-4-2;1-2-4-5-3-1/h3-5,7H,1-2,6H2;1-4H,5H2/b7-5+;.
What are the key properties of cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene?
cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene has a molecular weight of 160.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene is sourced from PubChem (CID 157104074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).